(4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[[(6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-carboxy-4-oxohexanoyl]amino]-5-oxooctanoic acid

C46H60F2N6O12S — CID 159398864

About (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[[(6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-carboxy-4-oxohexanoyl]amino]-5-oxooctanoic acid

(4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[[(6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-carboxy-4-oxohexanoyl]amino]-5-oxooctanoic acid (PubChem CID 159398864) has the molecular formula C46H60F2N6O12S and a molecular weight of 959.08 g/mol. Its IUPAC name is (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[[(6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-carboxy-4-oxohexanoyl]amino]-5-oxooctanoic acid.

Molecular Properties

• Compound Name: (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[[(6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-carboxy-4-oxohexanoyl]amino]-5-oxooctanoic acid
• PubChem CID: 159398864
• Molecular Formula: C46H60F2N6O12S
• Molecular Weight: 959.08 g/mol
• Exact Mass: 958.40
• IUPAC Name: (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[[(6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-carboxy-4-oxohexanoyl]amino]-5-oxooctanoic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCCC(=O)[C@@H](CCC(=O)O)NC(=O)CCC(=O)C[C@H](SC[C@H](N)C(=O)O)C(=O)O)C(=O)CO
• InChI: InChI=1S/C46H60F2N6O12S/c1-46(2,3)42(36-20-28(31-21-29(47)11-13-32(31)48)24-53(36)23-27-8-5-4-6-9-27)54(40(59)25-55)19-17-33(49)43(62)51-18-7-10-37(57)35(14-16-41(60)61)52-39(58)15-12-30(56)22-38(45(65)66)67-26-34(50)44(63)64/h4-6,8-9,11,13,20-21,24,33-35,38,42,55H,7,10,12,14-19,22-23,25-26,49-50H2,1-3H3,(H,51,62)(H,52,58)(H,60,61)(H,63,64)(H,65,66)/t33-,34-,35+,38-,42-/m0/s1
• InChIKey: YTHBLWXFXMGIDH-ONTLIRBNSA-N
• XLogP: 3.26
• TPSA: 301.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.08
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[[(6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-carboxy-4-oxohexanoyl]amino]-5-oxooctanoic acid?

The IUPAC name of (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[[(6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-carboxy-4-oxohexanoyl]amino]-5-oxooctanoic acid (CID 159398864) is (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[[(6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-carboxy-4-oxohexanoyl]amino]-5-oxooctanoic acid.

What is the SMILES notation for (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[[(6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-carboxy-4-oxohexanoyl]amino]-5-oxooctanoic acid?

The canonical SMILES for (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[[(6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-carboxy-4-oxohexanoyl]amino]-5-oxooctanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCCC(=O)[C@@H](CCC(=O)O)NC(=O)CCC(=O)C[C@H](SC[C@H](N)C(=O)O)C(=O)O)C(=O)CO.

What is the InChIKey of (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[[(6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-carboxy-4-oxohexanoyl]amino]-5-oxooctanoic acid?

The InChIKey is YTHBLWXFXMGIDH-ONTLIRBNSA-N. The full InChI is InChI=1S/C46H60F2N6O12S/c1-46(2,3)42(36-20-28(31-21-29(47)11-13-32(31)48)24-53(36)23-27-8-5-4-6-9-27)54(40(59)25-55)19-17-33(49)43(62)51-18-7-10-37(57)35(14-16-41(60)61)52-39(58)15-12-30(56)22-38(45(65)66)67-26-34(50)44(63)64/h4-6,8-9,11,13,20-21,24,33-35,38,42,55H,7,10,12,14-19,22-23,25-26,49-50H2,1-3H3,(H,51,62)(H,52,58)(H,60,61)(H,63,64)(H,65,66)/t33-,34-,35+,38-,42-/m0/s1.

What are the key properties of (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[[(6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-carboxy-4-oxohexanoyl]amino]-5-oxooctanoic acid?

(4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[[(6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-carboxy-4-oxohexanoyl]amino]-5-oxooctanoic acid has a molecular weight of 959.08 g/mol, XLogP of 3.26, 29 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[[(6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-carboxy-4-oxohexanoyl]amino]-5-oxooctanoic acid is sourced from PubChem (CID 159398864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).