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

C30H44N4O6S — CID 6478292

IUPACethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)SC1CCCC1
InChIInChI=1S/C30H44N4O6S/c1-4-40-27(36)17-15-22(14-16-26(31)35)32-28(37)25(19-21-10-6-5-7-11-21)33-29(38)24(18-20(2)3)34-30(39)41-23-12-8-9-13-23/h5-7,10-11,15,17,20,22-25H,4,8-9,12-14,16,18-19H2,1-3H3,(H2,31,35)(H,32,37)(H,33,38)(H,34,39)/b17-15+/t22-,24-,25-/m0/s1
InChIKeyXOBWPCMQMSVYSJ-SHZDRPCSSA-N
MW588.77 g/mol
LogP3.38
Rot. Bonds16

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

ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (PubChem CID 6478292) has the molecular formula C30H44N4O6S and a molecular weight of 588.77 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
PubChem CID6478292
Molecular FormulaC30H44N4O6S
Molecular Weight588.77 g/mol
Exact Mass588.30
IUPAC Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)SC1CCCC1
InChIInChI=1S/C30H44N4O6S/c1-4-40-27(36)17-15-22(14-16-26(31)35)32-28(37)25(19-21-10-6-5-7-11-21)33-29(38)24(18-20(2)3)34-30(39)41-23-12-8-9-13-23/h5-7,10-11,15,17,20,22-25H,4,8-9,12-14,16,18-19H2,1-3H3,(H2,31,35)(H,32,37)(H,33,38)(H,34,39)/b17-15+/t22-,24-,25-/m0/s1
InChIKeyXOBWPCMQMSVYSJ-SHZDRPCSSA-N
XLogP3.38
TPSA156.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.77
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (CID 6478292) is ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)SC1CCCC1.
What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is XOBWPCMQMSVYSJ-SHZDRPCSSA-N. The full InChI is InChI=1S/C30H44N4O6S/c1-4-40-27(36)17-15-22(14-16-26(31)35)32-28(37)25(19-21-10-6-5-7-11-21)33-29(38)24(18-20(2)3)34-30(39)41-23-12-8-9-13-23/h5-7,10-11,15,17,20,22-25H,4,8-9,12-14,16,18-19H2,1-3H3,(H2,31,35)(H,32,37)(H,33,38)(H,34,39)/b17-15+/t22-,24-,25-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 588.77 g/mol, XLogP of 3.38, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 6478292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).