ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-(3-prop-2-ynoxypropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate

C35H43FN4O7S — CID 165416255

IUPACethyl (3S,4S)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-(3-prop-2-ynoxypropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate
SMILESC#CCOCCC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](S)CC(=O)OCC
InChIInChI=1S/C35H43FN4O7S/c1-3-17-46-18-15-31(41)38-28(20-24-10-12-26(36)13-11-24)34(44)40-29(19-23-8-6-5-7-9-23)35(45)39-27(21-25-14-16-37-33(25)43)30(48)22-32(42)47-4-2/h1,5-13,25,27-30,48H,4,14-22H2,2H3,(H,37,43)(H,38,41)(H,39,45)(H,40,44)/t25-,27-,28+,29-,30-/m0/s1
InChIKeyPKYUKXNFUCRIEP-PAQODBCHSA-N
MW682.82 g/mol
LogP1.88
Rot. Bonds19

About ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-(3-prop-2-ynoxypropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate

ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-(3-prop-2-ynoxypropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate (PubChem CID 165416255) has the molecular formula C35H43FN4O7S and a molecular weight of 682.82 g/mol. Its IUPAC name is ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-(3-prop-2-ynoxypropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate.

Molecular Properties

Compound Nameethyl (3S,4S)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-(3-prop-2-ynoxypropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate
PubChem CID165416255
Molecular FormulaC35H43FN4O7S
Molecular Weight682.82 g/mol
Exact Mass682.28
IUPAC Nameethyl (3S,4S)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-(3-prop-2-ynoxypropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate
SMILESC#CCOCCC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](S)CC(=O)OCC
InChIInChI=1S/C35H43FN4O7S/c1-3-17-46-18-15-31(41)38-28(20-24-10-12-26(36)13-11-24)34(44)40-29(19-23-8-6-5-7-9-23)35(45)39-27(21-25-14-16-37-33(25)43)30(48)22-32(42)47-4-2/h1,5-13,25,27-30,48H,4,14-22H2,2H3,(H,37,43)(H,38,41)(H,39,45)(H,40,44)/t25-,27-,28+,29-,30-/m0/s1
InChIKeyPKYUKXNFUCRIEP-PAQODBCHSA-N
XLogP1.88
TPSA151.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.82
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-(3-prop-2-ynoxypropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate with MolForge

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Related Compounds

ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate
CID 165416253
(2S)-N-[(1S,2S)-1-cyano-1-methylsulfanyl-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 71698743
tert-butyl (3R)-3-[[(2S)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]-4-[(3S)-2-oxopiperidin-3-yl]-2-sulfanylbutanoate
CID 72694325
ethyl (4S)-4-[[(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 91356750
ethyl (E,4S)-4-[[(2S)-2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 143078342
ethyl (E,4S)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 177374260
ethyl (E,4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 137348351
methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoyl]amino]propanoate
CID 167455829
ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pent-2-enoate
CID 44578233
N-[(2S)-1-[[(2S)-3-amino-5,5,5-trifluoro-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
CID 72694525
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-(3-phenylpropanoylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 164532081
N-[(2S)-1-[[(2R)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]benzamide
CID 72695836

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-(3-prop-2-ynoxypropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate?
The IUPAC name of ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-(3-prop-2-ynoxypropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate (CID 165416255) is ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-(3-prop-2-ynoxypropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate.
What is the SMILES notation for ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-(3-prop-2-ynoxypropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate?
The canonical SMILES for ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-(3-prop-2-ynoxypropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate is C#CCOCCC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](S)CC(=O)OCC.
What is the InChIKey of ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-(3-prop-2-ynoxypropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate?
The InChIKey is PKYUKXNFUCRIEP-PAQODBCHSA-N. The full InChI is InChI=1S/C35H43FN4O7S/c1-3-17-46-18-15-31(41)38-28(20-24-10-12-26(36)13-11-24)34(44)40-29(19-23-8-6-5-7-9-23)35(45)39-27(21-25-14-16-37-33(25)43)30(48)22-32(42)47-4-2/h1,5-13,25,27-30,48H,4,14-22H2,2H3,(H,37,43)(H,38,41)(H,39,45)(H,40,44)/t25-,27-,28+,29-,30-/m0/s1.
What are the key properties of ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-(3-prop-2-ynoxypropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate?
ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-(3-prop-2-ynoxypropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate has a molecular weight of 682.82 g/mol, XLogP of 1.88, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-(3-prop-2-ynoxypropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate is sourced from PubChem (CID 165416255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).