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

C27H40N4O6S — CID 6478291

IUPACethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(ethylsulfanylcarbonylamino)-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)SCC
InChIInChI=1S/C27H40N4O6S/c1-5-37-24(33)15-13-20(12-14-23(28)32)29-25(34)22(17-19-10-8-7-9-11-19)30-26(35)21(16-18(3)4)31-27(36)38-6-2/h7-11,13,15,18,20-22H,5-6,12,14,16-17H2,1-4H3,(H2,28,32)(H,29,34)(H,30,35)(H,31,36)/b15-13+/t20-,21-,22-/m0/s1
InChIKeyQMZHSGPRTLCOGB-JKCGXOLOSA-N
MW548.71 g/mol
LogP2.46
Rot. Bonds16

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

ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(ethylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (PubChem CID 6478291) has the molecular formula C27H40N4O6S and a molecular weight of 548.71 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(ethylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(ethylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
PubChem CID6478291
Molecular FormulaC27H40N4O6S
Molecular Weight548.71 g/mol
Exact Mass548.27
IUPAC Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(ethylsulfanylcarbonylamino)-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)SCC
InChIInChI=1S/C27H40N4O6S/c1-5-37-24(33)15-13-20(12-14-23(28)32)29-25(34)22(17-19-10-8-7-9-11-19)30-26(35)21(16-18(3)4)31-27(36)38-6-2/h7-11,13,15,18,20-22H,5-6,12,14,16-17H2,1-4H3,(H2,28,32)(H,29,34)(H,30,35)(H,31,36)/b15-13+/t20-,21-,22-/m0/s1
InChIKeyQMZHSGPRTLCOGB-JKCGXOLOSA-N
XLogP2.46
TPSA156.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 52.46
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(ethylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(ethylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (CID 6478291) is ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(ethylsulfanylcarbonylamino)-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-(ethylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(ethylsulfanylcarbonylamino)-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)SCC.
What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(ethylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is QMZHSGPRTLCOGB-JKCGXOLOSA-N. The full InChI is InChI=1S/C27H40N4O6S/c1-5-37-24(33)15-13-20(12-14-23(28)32)29-25(34)22(17-19-10-8-7-9-11-19)30-26(35)21(16-18(3)4)31-27(36)38-6-2/h7-11,13,15,18,20-22H,5-6,12,14,16-17H2,1-4H3,(H2,28,32)(H,29,34)(H,30,35)(H,31,36)/b15-13+/t20-,21-,22-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(ethylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(ethylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 548.71 g/mol, XLogP of 2.46, 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-(ethylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 6478291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).