[4-[[(2S)-1-amino-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]-[(2S)-3-phenyl-2-[[(2R)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C40H46N6O12 — CID 118798958

IUPAC[4-[[(2S)-1-amino-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]-[(2S)-3-phenyl-2-[[(2R)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESC=CCOC(=O)NCCCC[C@@H](C(N)=O)N(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)OCC=C)c1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C40H46N6O12/c1-4-23-55-38(50)42-22-10-9-13-34(35(41)47)45(30-16-14-29(15-17-30)26-57-40(52)58-32-20-18-31(19-21-32)46(53)54)37(49)33(25-28-11-7-6-8-12-28)44-36(48)27(3)43-39(51)56-24-5-2/h4-8,11-12,14-21,27,33-34H,1-2,9-10,13,22-26H2,3H3,(H2,41,47)(H,42,50)(H,43,51)(H,44,48)/t27-,33+,34+/m1/s1
InChIKeyAZOIYVUEQXFWAV-KUSJRIKGSA-N
MW802.84 g/mol
LogP4.61
Rot. Bonds22

About [4-[[(2S)-1-amino-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]-[(2S)-3-phenyl-2-[[(2R)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[(2S)-1-amino-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]-[(2S)-3-phenyl-2-[[(2R)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 118798958) has the molecular formula C40H46N6O12 and a molecular weight of 802.84 g/mol. Its IUPAC name is [4-[[(2S)-1-amino-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]-[(2S)-3-phenyl-2-[[(2R)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-[[(2S)-1-amino-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]-[(2S)-3-phenyl-2-[[(2R)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
PubChem CID118798958
Molecular FormulaC40H46N6O12
Molecular Weight802.84 g/mol
Exact Mass802.32
IUPAC Name[4-[[(2S)-1-amino-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]-[(2S)-3-phenyl-2-[[(2R)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESC=CCOC(=O)NCCCC[C@@H](C(N)=O)N(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)OCC=C)c1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C40H46N6O12/c1-4-23-55-38(50)42-22-10-9-13-34(35(41)47)45(30-16-14-29(15-17-30)26-57-40(52)58-32-20-18-31(19-21-32)46(53)54)37(49)33(25-28-11-7-6-8-12-28)44-36(48)27(3)43-39(51)56-24-5-2/h4-8,11-12,14-21,27,33-34H,1-2,9-10,13,22-26H2,3H3,(H2,41,47)(H,42,50)(H,43,51)(H,44,48)/t27-,33+,34+/m1/s1
InChIKeyAZOIYVUEQXFWAV-KUSJRIKGSA-N
XLogP4.61
TPSA247.83 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.84
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-1-amino-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]-[(2S)-3-phenyl-2-[[(2R)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate with MolForge

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Related Compounds

[4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 75412317
[4-[[1-amino-1-oxo-6-(tritylamino)hexan-2-yl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 154734210
[4-[[(2S)-1-amino-1-oxohexan-2-yl]-[(2S)-2-[[4-[3-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 88921189
[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
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 154724812
benzyl [4-[(2S)-3-oxo-3-(2-phenylethylamino)-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate
CID 126343835
(4-nitrophenyl) N-(6-amino-5-methyl-6-oxohexyl)carbamate
CID 58165148
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 91493904
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126709502
benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126712953
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 157146605

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-amino-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]-[(2S)-3-phenyl-2-[[(2R)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [4-[[(2S)-1-amino-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]-[(2S)-3-phenyl-2-[[(2R)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 118798958) is [4-[[(2S)-1-amino-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]-[(2S)-3-phenyl-2-[[(2R)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-[[(2S)-1-amino-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]-[(2S)-3-phenyl-2-[[(2R)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [4-[[(2S)-1-amino-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]-[(2S)-3-phenyl-2-[[(2R)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is C=CCOC(=O)NCCCC[C@@H](C(N)=O)N(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)OCC=C)c1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[[(2S)-1-amino-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]-[(2S)-3-phenyl-2-[[(2R)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The InChIKey is AZOIYVUEQXFWAV-KUSJRIKGSA-N. The full InChI is InChI=1S/C40H46N6O12/c1-4-23-55-38(50)42-22-10-9-13-34(35(41)47)45(30-16-14-29(15-17-30)26-57-40(52)58-32-20-18-31(19-21-32)46(53)54)37(49)33(25-28-11-7-6-8-12-28)44-36(48)27(3)43-39(51)56-24-5-2/h4-8,11-12,14-21,27,33-34H,1-2,9-10,13,22-26H2,3H3,(H2,41,47)(H,42,50)(H,43,51)(H,44,48)/t27-,33+,34+/m1/s1.
What are the key properties of [4-[[(2S)-1-amino-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]-[(2S)-3-phenyl-2-[[(2R)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
[4-[[(2S)-1-amino-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]-[(2S)-3-phenyl-2-[[(2R)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 802.84 g/mol, XLogP of 4.61, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-1-amino-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]-[(2S)-3-phenyl-2-[[(2R)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 118798958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).