10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;bis(2,2,2-trifluoroacetic acid)

C86H108F10N10O22S2 — CID 162187002

About 10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;bis(2,2,2-trifluoroacetic acid)

10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 162187002) has the molecular formula C86H108F10N10O22S2 and a molecular weight of 1887.97 g/mol. Its IUPAC name is 10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 162187002
• Molecular Formula: C86H108F10N10O22S2
• Molecular Weight: 1887.97 g/mol
• Exact Mass: 1886.69
• IUPAC Name: 10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCCC(=O)CCC(=O)C(CC(=O)O)SC[C@H](N)C(=O)O)C(=O)CO.CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCCC(=O)CCC(=O)CC(SC[C@H](N)C(=O)O)C(=O)O)C(=O)CO.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/2C41H53F2N5O9S.2C2HF3O2/c1-41(2,3)37(34-18-26(30-19-27(42)11-14-31(30)43)22-47(34)21-25-8-5-4-6-9-25)48(36(52)23-49)17-15-32(44)38(53)46-16-7-10-28(50)12-13-29(51)20-35(40(56)57)58-24-33(45)39(54)55;1-41(2,3)38(33-18-26(29-19-27(42)11-13-30(29)43)22-47(33)21-25-8-5-4-6-9-25)48(36(52)23-49)17-15-31(44)39(55)46-16-7-10-28(50)12-14-34(51)35(20-37(53)54)58-24-32(45)40(56)57;2*3-2(4,5)1(6)7/h4-6,8-9,11,14,18-19,22,32-33,35,37,49H,7,10,12-13,15-17,20-21,23-24,44-45H2,1-3H3,(H,46,53)(H,54,55)(H,56,57);4-6,8-9,11,13,18-19,22,31-32,35,38,49H,7,10,12,14-17,20-21,23-24,44-45H2,1-3H3,(H,46,55)(H,53,54)(H,56,57);2*(H,6,7)/t32-,33-,35?,37-;31-,32-,35?,38-;;/m00../s1
• InChIKey: QSHRGCVGCGKYFG-STVHAYTBSA-N
• XLogP: 9.09
• TPSA: 545.30 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 48
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1887.97
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 162187002) is 10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCCC(=O)CCC(=O)C(CC(=O)O)SC[C@H](N)C(=O)O)C(=O)CO.CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCCC(=O)CCC(=O)CC(SC[C@H](N)C(=O)O)C(=O)O)C(=O)CO.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QSHRGCVGCGKYFG-STVHAYTBSA-N. The full InChI is InChI=1S/2C41H53F2N5O9S.2C2HF3O2/c1-41(2,3)37(34-18-26(30-19-27(42)11-14-31(30)43)22-47(34)21-25-8-5-4-6-9-25)48(36(52)23-49)17-15-32(44)38(53)46-16-7-10-28(50)12-13-29(51)20-35(40(56)57)58-24-33(45)39(54)55;1-41(2,3)38(33-18-26(29-19-27(42)11-13-30(29)43)22-47(33)21-25-8-5-4-6-9-25)48(36(52)23-49)17-15-31(44)39(55)46-16-7-10-28(50)12-14-34(51)35(20-37(53)54)58-24-32(45)40(56)57;2*3-2(4,5)1(6)7/h4-6,8-9,11,14,18-19,22,32-33,35,37,49H,7,10,12-13,15-17,20-21,23-24,44-45H2,1-3H3,(H,46,53)(H,54,55)(H,56,57);4-6,8-9,11,13,18-19,22,31-32,35,38,49H,7,10,12,14-17,20-21,23-24,44-45H2,1-3H3,(H,46,55)(H,53,54)(H,56,57);2*(H,6,7)/t32-,33-,35?,37-;31-,32-,35?,38-;;/m00../s1.

What are the key properties of 10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;bis(2,2,2-trifluoroacetic acid)?

10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1887.97 g/mol, XLogP of 9.09, 48 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;10-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,7-dioxodecanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162187002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).