ethyl 7-amino-4-[[2-[[2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

C31H46N4O6S — CID 73198079

IUPACethyl 7-amino-4-[[2-[[2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)C=CC(CCC(N)=O)NC(=O)C(Cc1ccccc1)N(C)C(=O)C(CC(C)C)NC(=O)SC1CCCC1
InChIInChI=1S/C31H46N4O6S/c1-5-41-28(37)18-16-23(15-17-27(32)36)33-29(38)26(20-22-11-7-6-8-12-22)35(4)30(39)25(19-21(2)3)34-31(40)42-24-13-9-10-14-24/h6-8,11-12,16,18,21,23-26H,5,9-10,13-15,17,19-20H2,1-4H3,(H2,32,36)(H,33,38)(H,34,40)
InChIKeyRVPGLXQEGHIPIN-UHFFFAOYSA-N
MW602.80 g/mol
LogP3.73
Rot. Bonds16

About ethyl 7-amino-4-[[2-[[2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

ethyl 7-amino-4-[[2-[[2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (PubChem CID 73198079) has the molecular formula C31H46N4O6S and a molecular weight of 602.80 g/mol. Its IUPAC name is ethyl 7-amino-4-[[2-[[2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl 7-amino-4-[[2-[[2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
PubChem CID73198079
Molecular FormulaC31H46N4O6S
Molecular Weight602.80 g/mol
Exact Mass602.31
IUPAC Nameethyl 7-amino-4-[[2-[[2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)C=CC(CCC(N)=O)NC(=O)C(Cc1ccccc1)N(C)C(=O)C(CC(C)C)NC(=O)SC1CCCC1
InChIInChI=1S/C31H46N4O6S/c1-5-41-28(37)18-16-23(15-17-27(32)36)33-29(38)26(20-22-11-7-6-8-12-22)35(4)30(39)25(19-21(2)3)34-31(40)42-24-13-9-10-14-24/h6-8,11-12,16,18,21,23-26H,5,9-10,13-15,17,19-20H2,1-4H3,(H2,32,36)(H,33,38)(H,34,40)
InChIKeyRVPGLXQEGHIPIN-UHFFFAOYSA-N
XLogP3.73
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.80
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-amino-4-[[2-[[2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl 7-amino-4-[[2-[[2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (CID 73198079) is ethyl 7-amino-4-[[2-[[2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl 7-amino-4-[[2-[[2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl 7-amino-4-[[2-[[2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)C=CC(CCC(N)=O)NC(=O)C(Cc1ccccc1)N(C)C(=O)C(CC(C)C)NC(=O)SC1CCCC1.
What is the InChIKey of ethyl 7-amino-4-[[2-[[2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is RVPGLXQEGHIPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O6S/c1-5-41-28(37)18-16-23(15-17-27(32)36)33-29(38)26(20-22-11-7-6-8-12-22)35(4)30(39)25(19-21(2)3)34-31(40)42-24-13-9-10-14-24/h6-8,11-12,16,18,21,23-26H,5,9-10,13-15,17,19-20H2,1-4H3,(H2,32,36)(H,33,38)(H,34,40).
What are the key properties of ethyl 7-amino-4-[[2-[[2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
ethyl 7-amino-4-[[2-[[2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 602.80 g/mol, XLogP of 3.73, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-4-[[2-[[2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 73198079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).