(3S)-4-[[(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]amino]-4-hydroxy-3-[[(2S)-2-[methyl-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanamide

C47H61F2N9O8 — CID 166727371

About (3S)-4-[[(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]amino]-4-hydroxy-3-[[(2S)-2-[methyl-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanamide

(3S)-4-[[(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]amino]-4-hydroxy-3-[[(2S)-2-[methyl-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanamide (PubChem CID 166727371) has the molecular formula C47H61F2N9O8 and a molecular weight of 918.06 g/mol. Its IUPAC name is (3S)-4-[[(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]amino]-4-hydroxy-3-[[(2S)-2-[methyl-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (3S)-4-[[(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]amino]-4-hydroxy-3-[[(2S)-2-[methyl-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanamide
• PubChem CID: 166727371
• Molecular Formula: C47H61F2N9O8
• Molecular Weight: 918.06 g/mol
• Exact Mass: 917.46
• IUPAC Name: (3S)-4-[[(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]amino]-4-hydroxy-3-[[(2S)-2-[methyl-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanamide
• 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(C)C(=O)[C@H](C)NC(=O)Cc1ccncc1
• InChI: InChI=1S/C47H61F2N9O8/c1-28(53-40(61)21-30-15-18-52-19-16-30)46(66)56(7)29(2)43(63)55-37(24-39(50)60)45(65)54-36(44(64)51-6)17-20-58(41(62)27-59)42(47(3,4)5)38-22-32(34-23-33(48)13-14-35(34)49)26-57(38)25-31-11-9-8-10-12-31/h8-16,18-19,22-23,26,28-29,36-37,42,45,54,59,65H,17,20-21,24-25,27H2,1-7H3,(H2,50,60)(H,51,64)(H,53,61)(H,55,63)/t28-,29-,36-,37-,42-,45?/m0/s1
• InChIKey: BDSUGDMOXUCWTD-RUOSRDAESA-N
• XLogP: 2.15
• TPSA: 241.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.06
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(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]amino]-4-hydroxy-3-[[(2S)-2-[methyl-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanamide?

The IUPAC name of (3S)-4-[[(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]amino]-4-hydroxy-3-[[(2S)-2-[methyl-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanamide (CID 166727371) is (3S)-4-[[(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]amino]-4-hydroxy-3-[[(2S)-2-[methyl-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanamide.

What is the SMILES notation for (3S)-4-[[(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]amino]-4-hydroxy-3-[[(2S)-2-[methyl-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanamide?

The canonical SMILES for (3S)-4-[[(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]amino]-4-hydroxy-3-[[(2S)-2-[methyl-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanamide 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(C)C(=O)[C@H](C)NC(=O)Cc1ccncc1.

What is the InChIKey of (3S)-4-[[(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]amino]-4-hydroxy-3-[[(2S)-2-[methyl-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanamide?

The InChIKey is BDSUGDMOXUCWTD-RUOSRDAESA-N. The full InChI is InChI=1S/C47H61F2N9O8/c1-28(53-40(61)21-30-15-18-52-19-16-30)46(66)56(7)29(2)43(63)55-37(24-39(50)60)45(65)54-36(44(64)51-6)17-20-58(41(62)27-59)42(47(3,4)5)38-22-32(34-23-33(48)13-14-35(34)49)26-57(38)25-31-11-9-8-10-12-31/h8-16,18-19,22-23,26,28-29,36-37,42,45,54,59,65H,17,20-21,24-25,27H2,1-7H3,(H2,50,60)(H,51,64)(H,53,61)(H,55,63)/t28-,29-,36-,37-,42-,45?/m0/s1.

What are the key properties of (3S)-4-[[(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]amino]-4-hydroxy-3-[[(2S)-2-[methyl-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanamide?

(3S)-4-[[(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]amino]-4-hydroxy-3-[[(2S)-2-[methyl-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanamide has a molecular weight of 918.06 g/mol, XLogP of 2.15, 22 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(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]amino]-4-hydroxy-3-[[(2S)-2-[methyl-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanamide is sourced from PubChem (CID 166727371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).