ethyl (E,4S)-7-amino-4-[[(2S)-3-cyclohexyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate

C31H40N4O7 — CID 6477657

IUPACethyl (E,4S)-7-amino-4-[[(2S)-3-cyclohexyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](CC1CCCCC1)n1cccc(NC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C31H40N4O7/c1-2-41-28(37)18-16-24(15-17-27(32)36)33-29(38)26(20-22-10-5-3-6-11-22)35-19-9-14-25(30(35)39)34-31(40)42-21-23-12-7-4-8-13-23/h4,7-9,12-14,16,18-19,22,24,26H,2-3,5-6,10-11,15,17,20-21H2,1H3,(H2,32,36)(H,33,38)(H,34,40)/b18-16+/t24-,26-/m0/s1
InChIKeyCFZGSSOHBJPZAD-HXAJWNEWSA-N
MW580.68 g/mol
LogP3.98
Rot. Bonds14

About ethyl (E,4S)-7-amino-4-[[(2S)-3-cyclohexyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate

ethyl (E,4S)-7-amino-4-[[(2S)-3-cyclohexyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate (PubChem CID 6477657) has the molecular formula C31H40N4O7 and a molecular weight of 580.68 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-3-cyclohexyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-[[(2S)-3-cyclohexyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate
PubChem CID6477657
Molecular FormulaC31H40N4O7
Molecular Weight580.68 g/mol
Exact Mass580.29
IUPAC Nameethyl (E,4S)-7-amino-4-[[(2S)-3-cyclohexyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](CC1CCCCC1)n1cccc(NC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C31H40N4O7/c1-2-41-28(37)18-16-24(15-17-27(32)36)33-29(38)26(20-22-10-5-3-6-11-22)35-19-9-14-25(30(35)39)34-31(40)42-21-23-12-7-4-8-13-23/h4,7-9,12-14,16,18-19,22,24,26H,2-3,5-6,10-11,15,17,20-21H2,1H3,(H2,32,36)(H,33,38)(H,34,40)/b18-16+/t24-,26-/m0/s1
InChIKeyCFZGSSOHBJPZAD-HXAJWNEWSA-N
XLogP3.98
TPSA158.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.68
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-3-cyclohexyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-3-cyclohexyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate (CID 6477657) is ethyl (E,4S)-7-amino-4-[[(2S)-3-cyclohexyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-4-[[(2S)-3-cyclohexyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2S)-3-cyclohexyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](CC1CCCCC1)n1cccc(NC(=O)OCc2ccccc2)c1=O.
What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2S)-3-cyclohexyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is CFZGSSOHBJPZAD-HXAJWNEWSA-N. The full InChI is InChI=1S/C31H40N4O7/c1-2-41-28(37)18-16-24(15-17-27(32)36)33-29(38)26(20-22-10-5-3-6-11-22)35-19-9-14-25(30(35)39)34-31(40)42-21-23-12-7-4-8-13-23/h4,7-9,12-14,16,18-19,22,24,26H,2-3,5-6,10-11,15,17,20-21H2,1H3,(H2,32,36)(H,33,38)(H,34,40)/b18-16+/t24-,26-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-[[(2S)-3-cyclohexyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate?
ethyl (E,4S)-7-amino-4-[[(2S)-3-cyclohexyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 580.68 g/mol, XLogP of 3.98, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-7-amino-4-[[(2S)-3-cyclohexyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 6477657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).