(2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[[(2S)-2-[hydroxy-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide

C46H57F2N9O9 — CID 166727372

About (2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[[(2S)-2-[hydroxy-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide

(2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[[(2S)-2-[hydroxy-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide (PubChem CID 166727372) has the molecular formula C46H57F2N9O9 and a molecular weight of 918.01 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[[(2S)-2-[hydroxy-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[[(2S)-2-[hydroxy-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide
• PubChem CID: 166727372
• Molecular Formula: C46H57F2N9O9
• Molecular Weight: 918.01 g/mol
• Exact Mass: 917.42
• IUPAC Name: (2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[[(2S)-2-[hydroxy-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide
• SMILES: CNC(=O)[C@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(O)C(=O)[C@H](C)NC(=O)Cc1ccncc1
• InChI: InChI=1S/C46H57F2N9O9/c1-27(52-39(60)20-29-14-17-51-18-15-29)45(65)57(66)28(2)42(62)54-36(23-38(49)59)44(64)53-35(43(63)50-6)16-19-56(40(61)26-58)41(46(3,4)5)37-21-31(33-22-32(47)12-13-34(33)48)25-55(37)24-30-10-8-7-9-11-30/h7-15,17-18,21-22,25,27-28,35-36,41,58,66H,16,19-20,23-24,26H2,1-6H3,(H2,49,59)(H,50,63)(H,52,60)(H,53,64)(H,54,62)/t27-,28-,35-,36-,41-/m0/s1
• InChIKey: KWMPYDKQTIDPNH-ZRYHMMJGSA-N
• XLogP: 2.12
• TPSA: 258.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.01
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[[(2S)-2-[hydroxy-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide?

The IUPAC name of (2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[[(2S)-2-[hydroxy-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide (CID 166727372) is (2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[[(2S)-2-[hydroxy-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide.

What is the SMILES notation for (2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[[(2S)-2-[hydroxy-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide?

The canonical SMILES for (2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[[(2S)-2-[hydroxy-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide is CNC(=O)[C@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(O)C(=O)[C@H](C)NC(=O)Cc1ccncc1.

What is the InChIKey of (2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[[(2S)-2-[hydroxy-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide?

The InChIKey is KWMPYDKQTIDPNH-ZRYHMMJGSA-N. The full InChI is InChI=1S/C46H57F2N9O9/c1-27(52-39(60)20-29-14-17-51-18-15-29)45(65)57(66)28(2)42(62)54-36(23-38(49)59)44(64)53-35(43(63)50-6)16-19-56(40(61)26-58)41(46(3,4)5)37-21-31(33-22-32(47)12-13-34(33)48)25-55(37)24-30-10-8-7-9-11-30/h7-15,17-18,21-22,25,27-28,35-36,41,58,66H,16,19-20,23-24,26H2,1-6H3,(H2,49,59)(H,50,63)(H,52,60)(H,53,64)(H,54,62)/t27-,28-,35-,36-,41-/m0/s1.

What are the key properties of (2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[[(2S)-2-[hydroxy-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide?

(2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[[(2S)-2-[hydroxy-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide has a molecular weight of 918.01 g/mol, XLogP of 2.12, 21 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[[(2S)-2-[hydroxy-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanediamide is sourced from PubChem (CID 166727372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).