(2S)-N-[(2S)-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxo-1-[2-[[2-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)acetyl]amino]ethylamino]butan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide

C54H65F2N11O11 — CID 145216057

About (2S)-N-[(2S)-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxo-1-[2-[[2-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)acetyl]amino]ethylamino]butan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide

(2S)-N-[(2S)-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxo-1-[2-[[2-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)acetyl]amino]ethylamino]butan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide (PubChem CID 145216057) has the molecular formula C54H65F2N11O11 and a molecular weight of 1082.18 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxo-1-[2-[[2-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)acetyl]amino]ethylamino]butan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxo-1-[2-[[2-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)acetyl]amino]ethylamino]butan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide
• PubChem CID: 145216057
• Molecular Formula: C54H65F2N11O11
• Molecular Weight: 1082.18 g/mol
• Exact Mass: 1081.48
• IUPAC Name: (2S)-N-[(2S)-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxo-1-[2-[[2-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)acetyl]amino]ethylamino]butan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide
• SMILES: C[C@H](NC(=O)Cc1ccncc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCNC(=O)CN1C(=O)C=CC2OC21
• InChI: InChI=1S/C54H65F2N11O11/c1-31(61-44(70)23-33-15-18-58-19-16-33)49(74)62-32(2)50(75)64-40(26-43(57)69)52(77)63-39(51(76)60-21-20-59-45(71)29-67-46(72)14-13-42-53(67)78-42)17-22-66(47(73)30-68)48(54(3,4)5)41-24-35(37-25-36(55)11-12-38(37)56)28-65(41)27-34-9-7-6-8-10-34/h6-16,18-19,24-25,28,31-32,39-40,42,48,53,68H,17,20-23,26-27,29-30H2,1-5H3,(H2,57,69)(H,59,71)(H,60,76)(H,61,70)(H,62,74)(H,63,77)(H,64,75)/t31-,32-,39-,40-,42?,48?,53?/m0/s1
• InChIKey: VTNSHKRFMIAMEM-RKTHCDOQSA-N
• XLogP: 0.63
• TPSA: 308.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.18
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxo-1-[2-[[2-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)acetyl]amino]ethylamino]butan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide?

The IUPAC name of (2S)-N-[(2S)-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxo-1-[2-[[2-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)acetyl]amino]ethylamino]butan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide (CID 145216057) is (2S)-N-[(2S)-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxo-1-[2-[[2-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)acetyl]amino]ethylamino]butan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide.

What is the SMILES notation for (2S)-N-[(2S)-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxo-1-[2-[[2-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)acetyl]amino]ethylamino]butan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide?

The canonical SMILES for (2S)-N-[(2S)-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxo-1-[2-[[2-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)acetyl]amino]ethylamino]butan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide is C[C@H](NC(=O)Cc1ccncc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCNC(=O)CN1C(=O)C=CC2OC21.

What is the InChIKey of (2S)-N-[(2S)-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxo-1-[2-[[2-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)acetyl]amino]ethylamino]butan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide?

The InChIKey is VTNSHKRFMIAMEM-RKTHCDOQSA-N. The full InChI is InChI=1S/C54H65F2N11O11/c1-31(61-44(70)23-33-15-18-58-19-16-33)49(74)62-32(2)50(75)64-40(26-43(57)69)52(77)63-39(51(76)60-21-20-59-45(71)29-67-46(72)14-13-42-53(67)78-42)17-22-66(47(73)30-68)48(54(3,4)5)41-24-35(37-25-36(55)11-12-38(37)56)28-65(41)27-34-9-7-6-8-10-34/h6-16,18-19,24-25,28,31-32,39-40,42,48,53,68H,17,20-23,26-27,29-30H2,1-5H3,(H2,57,69)(H,59,71)(H,60,76)(H,61,70)(H,62,74)(H,63,77)(H,64,75)/t31-,32-,39-,40-,42?,48?,53?/m0/s1.

What are the key properties of (2S)-N-[(2S)-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxo-1-[2-[[2-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)acetyl]amino]ethylamino]butan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide?

(2S)-N-[(2S)-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxo-1-[2-[[2-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)acetyl]amino]ethylamino]butan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide has a molecular weight of 1082.18 g/mol, XLogP of 0.63, 26 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxo-1-[2-[[2-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)acetyl]amino]ethylamino]butan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide is sourced from PubChem (CID 145216057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).