(2S)-2-acetamido-3-[2-[2-[2-[2-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(4-nitrophenyl) carbonate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-[2-[(2S,5S)-2-acetamido-5-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;9H-fluoren-9-ylmethyl 4-[2-[2-[2-[2-[2-[(2S)-2-acetamido-3-methoxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;methyl (2S)-1-acetylaziridine-2-carboxylate

C165H219N11O54 — CID 159508770

IUPAC(2S)-2-acetamido-3-[2-[2-[2-[2-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(4-nitrophenyl) carbonate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-[2-[(2S,5S)-2-acetamido-5-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;9H-fluoren-9-ylmethyl 4-[2-[2-[2-[2-[2-[(2S)-2-acetamido-3-methoxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;methyl (2S)-1-acetylaziridine-2-carboxylate
SMILESCC(=O)N[C@@H](COCCOCCOCCOCCOCCOCCCC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CC(=O)N[C@@H](COCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(CO)cc1)C(C)C.COC(=O)[C@@H]1CN1C(C)=O.COC(=O)[C@H](COCCOCCOCCOCCOCCOCCCC(=O)OCC1c2ccccc2-c2ccccc21)NC(C)=O.O=C(NCCOCCOCCOCCOCCOCCO)OCC1c2ccccc2-c2ccccc21.O=C(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C52H73N5O14.C34H47NO11.C33H45NO11.C27H37NO8.C13H8N2O7.C6H9NO3/c1-36(2)44(50(62)57-46(13-8-18-54-51(53)63)48(60)31-38-14-16-39(33-58)17-15-38)32-49(61)47(56-37(3)59)35-70-30-29-69-28-27-68-26-25-67-24-23-66-22-21-65-20-19-55-52(64)71-34-45-42-11-6-4-9-40(42)41-10-5-7-12-43(41)45;1-26(36)35-32(34(38)39-2)25-45-23-22-44-21-20-43-19-18-42-17-16-41-15-14-40-13-7-12-33(37)46-24-31-29-10-5-3-8-27(29)28-9-4-6-11-30(28)31;1-25(35)34-31(33(37)38)24-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-6-11-32(36)45-23-30-28-9-4-2-7-26(28)27-8-3-5-10-29(27)30;29-10-12-32-14-16-34-18-20-35-19-17-33-15-13-31-11-9-28-27(30)36-21-26-24-7-3-1-5-22(24)23-6-2-4-8-25(23)26;16-13(21-11-5-1-9(2-6-11)14(17)18)22-12-7-3-10(4-8-12)15(19)20;1-4(8)7-3-5(7)6(9)10-2/h4-7,9-12,14-17,36,44-47,58H,8,13,18-35H2,1-3H3,(H,55,64)(H,56,59)(H,57,62)(H3,53,54,63);3-6,8-11,31-32H,7,12-25H2,1-2H3,(H,35,36);2-5,7-10,30-31H,6,11-24H2,1H3,(H,34,35)(H,37,38);1-8,26,29H,9-21H2,(H,28,30);1-8H;5H,3H2,1-2H3/t44-,46-,47-;32-;31-;;;5-,7?/m000..0/s1
InChIKeyMAIJOSIINSNIMJ-DBPGDIJJSA-N
MW3220.59 g/mol
LogP14.38
Rot. Bonds111

About (2S)-2-acetamido-3-[2-[2-[2-[2-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(4-nitrophenyl) carbonate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-[2-[(2S,5S)-2-acetamido-5-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;9H-fluoren-9-ylmethyl 4-[2-[2-[2-[2-[2-[(2S)-2-acetamido-3-methoxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;methyl (2S)-1-acetylaziridine-2-carboxylate

(2S)-2-acetamido-3-[2-[2-[2-[2-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(4-nitrophenyl) carbonate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-[2-[(2S,5S)-2-acetamido-5-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;9H-fluoren-9-ylmethyl 4-[2-[2-[2-[2-[2-[(2S)-2-acetamido-3-methoxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;methyl (2S)-1-acetylaziridine-2-carboxylate (PubChem CID 159508770) has the molecular formula C165H219N11O54 and a molecular weight of 3220.59 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[2-[2-[2-[2-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(4-nitrophenyl) carbonate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-[2-[(2S,5S)-2-acetamido-5-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;9H-fluoren-9-ylmethyl 4-[2-[2-[2-[2-[2-[(2S)-2-acetamido-3-methoxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;methyl (2S)-1-acetylaziridine-2-carboxylate.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[2-[2-[2-[2-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(4-nitrophenyl) carbonate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-[2-[(2S,5S)-2-acetamido-5-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;9H-fluoren-9-ylmethyl 4-[2-[2-[2-[2-[2-[(2S)-2-acetamido-3-methoxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;methyl (2S)-1-acetylaziridine-2-carboxylate
PubChem CID159508770
Molecular FormulaC165H219N11O54
Molecular Weight3220.59 g/mol
Exact Mass3218.47
IUPAC Name(2S)-2-acetamido-3-[2-[2-[2-[2-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(4-nitrophenyl) carbonate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-[2-[(2S,5S)-2-acetamido-5-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;9H-fluoren-9-ylmethyl 4-[2-[2-[2-[2-[2-[(2S)-2-acetamido-3-methoxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;methyl (2S)-1-acetylaziridine-2-carboxylate
SMILESCC(=O)N[C@@H](COCCOCCOCCOCCOCCOCCCC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CC(=O)N[C@@H](COCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(CO)cc1)C(C)C.COC(=O)[C@@H]1CN1C(C)=O.COC(=O)[C@H](COCCOCCOCCOCCOCCOCCCC(=O)OCC1c2ccccc2-c2ccccc21)NC(C)=O.O=C(NCCOCCOCCOCCOCCOCCO)OCC1c2ccccc2-c2ccccc21.O=C(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C52H73N5O14.C34H47NO11.C33H45NO11.C27H37NO8.C13H8N2O7.C6H9NO3/c1-36(2)44(50(62)57-46(13-8-18-54-51(53)63)48(60)31-38-14-16-39(33-58)17-15-38)32-49(61)47(56-37(3)59)35-70-30-29-69-28-27-68-26-25-67-24-23-66-22-21-65-20-19-55-52(64)71-34-45-42-11-6-4-9-40(42)41-10-5-7-12-43(41)45;1-26(36)35-32(34(38)39-2)25-45-23-22-44-21-20-43-19-18-42-17-16-41-15-14-40-13-7-12-33(37)46-24-31-29-10-5-3-8-27(29)28-9-4-6-11-30(28)31;1-25(35)34-31(33(37)38)24-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-6-11-32(36)45-23-30-28-9-4-2-7-26(28)27-8-3-5-10-29(27)30;29-10-12-32-14-16-34-18-20-35-19-17-33-15-13-31-11-9-28-27(30)36-21-26-24-7-3-1-5-22(24)23-6-2-4-8-25(23)26;16-13(21-11-5-1-9(2-6-11)14(17)18)22-12-7-3-10(4-8-12)15(19)20;1-4(8)7-3-5(7)6(9)10-2/h4-7,9-12,14-17,36,44-47,58H,8,13,18-35H2,1-3H3,(H,55,64)(H,56,59)(H,57,62)(H3,53,54,63);3-6,8-11,31-32H,7,12-25H2,1-2H3,(H,35,36);2-5,7-10,30-31H,6,11-24H2,1H3,(H,34,35)(H,37,38);1-8,26,29H,9-21H2,(H,28,30);1-8H;5H,3H2,1-2H3/t44-,46-,47-;32-;31-;;;5-,7?/m000..0/s1
InChIKeyMAIJOSIINSNIMJ-DBPGDIJJSA-N
XLogP14.38
TPSA819.46 Ų
H-Bond Donors11
H-Bond Acceptors53
Rotatable Bonds111
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003220.59
LogP ≤ 514.38
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze (2S)-2-acetamido-3-[2-[2-[2-[2-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(4-nitrophenyl) carbonate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-[2-[(2S,5S)-2-acetamido-5-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;9H-fluoren-9-ylmethyl 4-[2-[2-[2-[2-[2-[(2S)-2-acetamido-3-methoxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;methyl (2S)-1-acetylaziridine-2-carboxylate with MolForge

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Related Compounds

(2S)-2-acetamido-3-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]propanoic acid;bis(4-nitrophenyl) carbonate;9H-fluoren-9-ylmethyl N-[2-[2-[(2S,5S)-2-acetamido-5-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethyl]carbamate;9H-fluoren-9-ylmethyl 4-[2-[(2S)-2-acetamido-3-methoxy-3-oxopropoxy]ethoxy]butanoate;9H-fluoren-9-ylmethyl N-[2-(2-hydroxyethoxy)ethyl]carbamate;methyl (2S)-1-acetylaziridine-2-carboxylate
CID 158529631
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 159196065
9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
CID 140783783
[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 166770909
methyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-oxopentanoate
CID 168877557
(4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
CID 175468326
tert-butyl (4S)-5-[[2-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate
CID 178189842
[4-[[(2R)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 59841863
(2S)-2-acetamido-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoic acid
CID 118902767
tert-butyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoate
CID 176671628
[4-[[(2S,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 160954158
(2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 70824543

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[2-[2-[2-[2-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(4-nitrophenyl) carbonate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-[2-[(2S,5S)-2-acetamido-5-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;9H-fluoren-9-ylmethyl 4-[2-[2-[2-[2-[2-[(2S)-2-acetamido-3-methoxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;methyl (2S)-1-acetylaziridine-2-carboxylate?
The IUPAC name of (2S)-2-acetamido-3-[2-[2-[2-[2-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(4-nitrophenyl) carbonate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-[2-[(2S,5S)-2-acetamido-5-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;9H-fluoren-9-ylmethyl 4-[2-[2-[2-[2-[2-[(2S)-2-acetamido-3-methoxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;methyl (2S)-1-acetylaziridine-2-carboxylate (CID 159508770) is (2S)-2-acetamido-3-[2-[2-[2-[2-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(4-nitrophenyl) carbonate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-[2-[(2S,5S)-2-acetamido-5-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;9H-fluoren-9-ylmethyl 4-[2-[2-[2-[2-[2-[(2S)-2-acetamido-3-methoxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;methyl (2S)-1-acetylaziridine-2-carboxylate.
What is the SMILES notation for (2S)-2-acetamido-3-[2-[2-[2-[2-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(4-nitrophenyl) carbonate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-[2-[(2S,5S)-2-acetamido-5-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;9H-fluoren-9-ylmethyl 4-[2-[2-[2-[2-[2-[(2S)-2-acetamido-3-methoxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;methyl (2S)-1-acetylaziridine-2-carboxylate?
The canonical SMILES for (2S)-2-acetamido-3-[2-[2-[2-[2-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(4-nitrophenyl) carbonate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-[2-[(2S,5S)-2-acetamido-5-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;9H-fluoren-9-ylmethyl 4-[2-[2-[2-[2-[2-[(2S)-2-acetamido-3-methoxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;methyl (2S)-1-acetylaziridine-2-carboxylate is CC(=O)N[C@@H](COCCOCCOCCOCCOCCOCCCC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CC(=O)N[C@@H](COCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(CO)cc1)C(C)C.COC(=O)[C@@H]1CN1C(C)=O.COC(=O)[C@H](COCCOCCOCCOCCOCCOCCCC(=O)OCC1c2ccccc2-c2ccccc21)NC(C)=O.O=C(NCCOCCOCCOCCOCCOCCO)OCC1c2ccccc2-c2ccccc21.O=C(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-acetamido-3-[2-[2-[2-[2-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(4-nitrophenyl) carbonate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-[2-[(2S,5S)-2-acetamido-5-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;9H-fluoren-9-ylmethyl 4-[2-[2-[2-[2-[2-[(2S)-2-acetamido-3-methoxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;methyl (2S)-1-acetylaziridine-2-carboxylate?
The InChIKey is MAIJOSIINSNIMJ-DBPGDIJJSA-N. The full InChI is InChI=1S/C52H73N5O14.C34H47NO11.C33H45NO11.C27H37NO8.C13H8N2O7.C6H9NO3/c1-36(2)44(50(62)57-46(13-8-18-54-51(53)63)48(60)31-38-14-16-39(33-58)17-15-38)32-49(61)47(56-37(3)59)35-70-30-29-69-28-27-68-26-25-67-24-23-66-22-21-65-20-19-55-52(64)71-34-45-42-11-6-4-9-40(42)41-10-5-7-12-43(41)45;1-26(36)35-32(34(38)39-2)25-45-23-22-44-21-20-43-19-18-42-17-16-41-15-14-40-13-7-12-33(37)46-24-31-29-10-5-3-8-27(29)28-9-4-6-11-30(28)31;1-25(35)34-31(33(37)38)24-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-6-11-32(36)45-23-30-28-9-4-2-7-26(28)27-8-3-5-10-29(27)30;29-10-12-32-14-16-34-18-20-35-19-17-33-15-13-31-11-9-28-27(30)36-21-26-24-7-3-1-5-22(24)23-6-2-4-8-25(23)26;16-13(21-11-5-1-9(2-6-11)14(17)18)22-12-7-3-10(4-8-12)15(19)20;1-4(8)7-3-5(7)6(9)10-2/h4-7,9-12,14-17,36,44-47,58H,8,13,18-35H2,1-3H3,(H,55,64)(H,56,59)(H,57,62)(H3,53,54,63);3-6,8-11,31-32H,7,12-25H2,1-2H3,(H,35,36);2-5,7-10,30-31H,6,11-24H2,1H3,(H,34,35)(H,37,38);1-8,26,29H,9-21H2,(H,28,30);1-8H;5H,3H2,1-2H3/t44-,46-,47-;32-;31-;;;5-,7?/m000..0/s1.
What are the key properties of (2S)-2-acetamido-3-[2-[2-[2-[2-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(4-nitrophenyl) carbonate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-[2-[(2S,5S)-2-acetamido-5-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;9H-fluoren-9-ylmethyl 4-[2-[2-[2-[2-[2-[(2S)-2-acetamido-3-methoxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;methyl (2S)-1-acetylaziridine-2-carboxylate?
(2S)-2-acetamido-3-[2-[2-[2-[2-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(4-nitrophenyl) carbonate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-[2-[(2S,5S)-2-acetamido-5-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;9H-fluoren-9-ylmethyl 4-[2-[2-[2-[2-[2-[(2S)-2-acetamido-3-methoxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;methyl (2S)-1-acetylaziridine-2-carboxylate has a molecular weight of 3220.59 g/mol, XLogP of 14.38, 111 rotatable bonds, 11 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[2-[2-[2-[2-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(4-nitrophenyl) carbonate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-[2-[(2S,5S)-2-acetamido-5-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;9H-fluoren-9-ylmethyl 4-[2-[2-[2-[2-[2-[(2S)-2-acetamido-3-methoxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;methyl (2S)-1-acetylaziridine-2-carboxylate is sourced from PubChem (CID 159508770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).