ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

C29H44N4O7 — CID 6478289

IUPACethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]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)OC(C)(C)C
InChIInChI=1S/C29H44N4O7/c1-7-39-25(35)16-14-21(13-15-24(30)34)31-26(36)23(18-20-11-9-8-10-12-20)32-27(37)22(17-19(2)3)33-28(38)40-29(4,5)6/h8-12,14,16,19,21-23H,7,13,15,17-18H2,1-6H3,(H2,30,34)(H,31,36)(H,32,37)(H,33,38)/b16-14+/t21-,22-,23-/m0/s1
InChIKeyZVGILEXTSAHKSA-KBIRPJCSSA-N
MW560.69 g/mol
LogP2.52
Rot. Bonds15

About ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (PubChem CID 6478289) has the molecular formula C29H44N4O7 and a molecular weight of 560.69 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
PubChem CID6478289
Molecular FormulaC29H44N4O7
Molecular Weight560.69 g/mol
Exact Mass560.32
IUPAC Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]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)OC(C)(C)C
InChIInChI=1S/C29H44N4O7/c1-7-39-25(35)16-14-21(13-15-24(30)34)31-26(36)23(18-20-11-9-8-10-12-20)32-27(37)22(17-19(2)3)33-28(38)40-29(4,5)6/h8-12,14,16,19,21-23H,7,13,15,17-18H2,1-6H3,(H2,30,34)(H,31,36)(H,32,37)(H,33,38)/b16-14+/t21-,22-,23-/m0/s1
InChIKeyZVGILEXTSAHKSA-KBIRPJCSSA-N
XLogP2.52
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.69
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]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)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (CID 6478289) is ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]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)OC(C)(C)C.
What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is ZVGILEXTSAHKSA-KBIRPJCSSA-N. The full InChI is InChI=1S/C29H44N4O7/c1-7-39-25(35)16-14-21(13-15-24(30)34)31-26(36)23(18-20-11-9-8-10-12-20)32-27(37)22(17-19(2)3)33-28(38)40-29(4,5)6/h8-12,14,16,19,21-23H,7,13,15,17-18H2,1-6H3,(H2,30,34)(H,31,36)(H,32,37)(H,33,38)/b16-14+/t21-,22-,23-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 560.69 g/mol, XLogP of 2.52, 15 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)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 6478289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).