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

C53H64N8O16 — CID 168877557

IUPACmethyl (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
SMILESCOC(=O)CC[C@H](NC(=O)CCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(C)C
InChIInChI=1S/C53H64N8O16/c1-33(2)47(50(66)59-43(13-8-25-55-51(54)67)48(64)57-35-16-14-34(15-17-35)31-76-53(69)77-37-20-18-36(19-21-37)61(70)71)60-49(65)44(22-23-46(63)72-3)58-45(62)24-27-73-29-30-74-28-26-56-52(68)75-32-42-40-11-6-4-9-38(40)39-10-5-7-12-41(39)42/h4-7,9-12,14-21,33,42-44,47H,8,13,22-32H2,1-3H3,(H,56,68)(H,57,64)(H,58,62)(H,59,66)(H,60,65)(H3,54,55,67)/t43-,44-,47-/m0/s1
InChIKeyHYDOPIJVJPEAPD-NVVQJRFUSA-N
MW1069.13 g/mol
LogP4.72
Rot. Bonds30

About 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

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 (PubChem CID 168877557) has the molecular formula C53H64N8O16 and a molecular weight of 1069.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID168877557
Molecular FormulaC53H64N8O16
Molecular Weight1069.13 g/mol
Exact Mass1068.44
IUPAC Namemethyl (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
SMILESCOC(=O)CC[C@H](NC(=O)CCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(C)C
InChIInChI=1S/C53H64N8O16/c1-33(2)47(50(66)59-43(13-8-25-55-51(54)67)48(64)57-35-16-14-34(15-17-35)31-76-53(69)77-37-20-18-36(19-21-37)61(70)71)60-49(65)44(22-23-46(63)72-3)58-45(62)24-27-73-29-30-74-28-26-56-52(68)75-32-42-40-11-6-4-9-38(40)39-10-5-7-12-41(39)42/h4-7,9-12,14-21,33,42-44,47H,8,13,22-32H2,1-3H3,(H,56,68)(H,57,64)(H,58,62)(H,59,66)(H,60,65)(H3,54,55,67)/t43-,44-,47-/m0/s1
InChIKeyHYDOPIJVJPEAPD-NVVQJRFUSA-N
XLogP4.72
TPSA333.28 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.13
LogP ≤ 54.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

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 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 with MolForge

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Related Compounds

(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-[[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
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
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)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118265178
2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyliminoazanium
CID 167364069
[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 176800025
[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-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 163384667
[4-[[(2S,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 160954158
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[2-(3-methylidenecyclooctyl)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 171825264

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC[C@H](NC(=O)CCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(C)C.
What is the InChIKey of 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?
The InChIKey is HYDOPIJVJPEAPD-NVVQJRFUSA-N. The full InChI is InChI=1S/C53H64N8O16/c1-33(2)47(50(66)59-43(13-8-25-55-51(54)67)48(64)57-35-16-14-34(15-17-35)31-76-53(69)77-37-20-18-36(19-21-37)61(70)71)60-49(65)44(22-23-46(63)72-3)58-45(62)24-27-73-29-30-74-28-26-56-52(68)75-32-42-40-11-6-4-9-38(40)39-10-5-7-12-41(39)42/h4-7,9-12,14-21,33,42-44,47H,8,13,22-32H2,1-3H3,(H,56,68)(H,57,64)(H,58,62)(H,59,66)(H,60,65)(H3,54,55,67)/t43-,44-,47-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1069.13 g/mol, XLogP of 4.72, 30 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168877557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).