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

C54H66N8O17 — CID 178189842

IUPACtert-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
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)COCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C54H66N8O17/c1-54(2,3)79-48(65)23-22-45(61-47(64)34-75-30-29-74-28-27-73-26-25-57-52(69)76-33-43-41-11-6-4-9-39(41)40-10-5-7-12-42(40)43)49(66)58-31-46(63)60-44(13-8-24-56-51(55)68)50(67)59-36-16-14-35(15-17-36)32-77-53(70)78-38-20-18-37(19-21-38)62(71)72/h4-7,9-12,14-21,43-45H,8,13,22-34H2,1-3H3,(H,57,69)(H,58,66)(H,59,67)(H,60,63)(H,61,64)(H3,55,56,68)/t44-,45-/m0/s1
InChIKeyJXJOOIVVBFXEIJ-GSVOJQHPSA-N
MW1099.16 g/mol
LogP4.49
Rot. Bonds31

About 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

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 (PubChem CID 178189842) has the molecular formula C54H66N8O17 and a molecular weight of 1099.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID178189842
Molecular FormulaC54H66N8O17
Molecular Weight1099.16 g/mol
Exact Mass1098.45
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)COCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C54H66N8O17/c1-54(2,3)79-48(65)23-22-45(61-47(64)34-75-30-29-74-28-27-73-26-25-57-52(69)76-33-43-41-11-6-4-9-39(41)40-10-5-7-12-42(40)43)49(66)58-31-46(63)60-44(13-8-24-56-51(55)68)50(67)59-36-16-14-35(15-17-36)32-77-53(70)78-38-20-18-37(19-21-38)62(71)72/h4-7,9-12,14-21,43-45H,8,13,22-34H2,1-3H3,(H,57,69)(H,58,66)(H,59,67)(H,60,63)(H,61,64)(H3,55,56,68)/t44-,45-/m0/s1
InChIKeyJXJOOIVVBFXEIJ-GSVOJQHPSA-N
XLogP4.49
TPSA342.51 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.16
LogP ≤ 54.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

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 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 with MolForge

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Related Compounds

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
[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
(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
[4-[[(2R)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 59841863
[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 122403000
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-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 159196065
[4-[[(2S,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 160954158
tert-butyl (4S)-5-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoate
CID 175647845
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-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propane
CID 170596592
tert-butyl (4S)-4-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 164586428

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)CC[C@H](NC(=O)COCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 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?
The InChIKey is JXJOOIVVBFXEIJ-GSVOJQHPSA-N. The full InChI is InChI=1S/C54H66N8O17/c1-54(2,3)79-48(65)23-22-45(61-47(64)34-75-30-29-74-28-27-73-26-25-57-52(69)76-33-43-41-11-6-4-9-39(41)40-10-5-7-12-42(40)43)49(66)58-31-46(63)60-44(13-8-24-56-51(55)68)50(67)59-36-16-14-35(15-17-36)32-77-53(70)78-38-20-18-37(19-21-38)62(71)72/h4-7,9-12,14-21,43-45H,8,13,22-34H2,1-3H3,(H,57,69)(H,58,66)(H,59,67)(H,60,63)(H,61,64)(H3,55,56,68)/t44-,45-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1099.16 g/mol, XLogP of 4.49, 31 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178189842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).