ethyl (E,4S)-4-[[(2S,5S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C32H41N5O7 — CID 127049009

IUPACethyl (E,4S)-4-[[(2S,5S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CC[C@@H](c2ccccc2)N1C(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C
InChIInChI=1S/C32H41N5O7/c1-5-43-27(38)14-11-23(18-22-15-16-33-29(22)39)34-31(41)26-13-12-25(21-9-7-6-8-10-21)37(26)32(42)28(19(2)3)35-30(40)24-17-20(4)44-36-24/h6-11,14,17,19,22-23,25-26,28H,5,12-13,15-16,18H2,1-4H3,(H,33,39)(H,34,41)(H,35,40)/b14-11+/t22-,23+,25-,26-,28-/m0/s1
InChIKeySRAVKBAIVXTBKH-HMFOHWCYSA-N
MW607.71 g/mol
LogP2.60
Rot. Bonds12

About ethyl (E,4S)-4-[[(2S,5S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

ethyl (E,4S)-4-[[(2S,5S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 127049009) has the molecular formula C32H41N5O7 and a molecular weight of 607.71 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S,5S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S,5S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID127049009
Molecular FormulaC32H41N5O7
Molecular Weight607.71 g/mol
Exact Mass607.30
IUPAC Nameethyl (E,4S)-4-[[(2S,5S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CC[C@@H](c2ccccc2)N1C(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C
InChIInChI=1S/C32H41N5O7/c1-5-43-27(38)14-11-23(18-22-15-16-33-29(22)39)34-31(41)26-13-12-25(21-9-7-6-8-10-21)37(26)32(42)28(19(2)3)35-30(40)24-17-20(4)44-36-24/h6-11,14,17,19,22-23,25-26,28H,5,12-13,15-16,18H2,1-4H3,(H,33,39)(H,34,41)(H,35,40)/b14-11+/t22-,23+,25-,26-,28-/m0/s1
InChIKeySRAVKBAIVXTBKH-HMFOHWCYSA-N
XLogP2.60
TPSA159.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.71
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-4-[[(2S,5S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S,5S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S,5S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 127049009) is ethyl (E,4S)-4-[[(2S,5S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S,5S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S,5S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CC[C@@H](c2ccccc2)N1C(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(2S,5S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is SRAVKBAIVXTBKH-HMFOHWCYSA-N. The full InChI is InChI=1S/C32H41N5O7/c1-5-43-27(38)14-11-23(18-22-15-16-33-29(22)39)34-31(41)26-13-12-25(21-9-7-6-8-10-21)37(26)32(42)28(19(2)3)35-30(40)24-17-20(4)44-36-24/h6-11,14,17,19,22-23,25-26,28H,5,12-13,15-16,18H2,1-4H3,(H,33,39)(H,34,41)(H,35,40)/b14-11+/t22-,23+,25-,26-,28-/m0/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S,5S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
ethyl (E,4S)-4-[[(2S,5S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 607.71 g/mol, XLogP of 2.60, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S,5S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 127049009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).