(2S,4R)-4-[[2-[(1R,3R)-3-[2-[4-[[(2S)-7-amino-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C69H99N9O13S — CID 157489042

About (2S,4R)-4-[[2-[(1R,3R)-3-[2-[4-[[(2S)-7-amino-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-3-[2-[4-[[(2S)-7-amino-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 157489042) has the molecular formula C69H99N9O13S and a molecular weight of 1294.67 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-3-[2-[4-[[(2S)-7-amino-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-3-[2-[4-[[(2S)-7-amino-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• PubChem CID: 157489042
• Molecular Formula: C69H99N9O13S
• Molecular Weight: 1294.67 g/mol
• Exact Mass: 1293.71
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-3-[2-[4-[[(2S)-7-amino-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• SMILES: CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(CCc1ccc(NC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)[C@H](C[C@@H](OC(=O)NC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C69H99N9O13S/c1-10-45(6)53(40-58(80)56-25-18-20-34-76(56)9)67(87)77(57(44(4)5)41-59(91-69(90)71-8)66-75-55(42-92-66)65(86)73-50(37-46(7)68(88)89)38-48-21-13-11-14-22-48)36-33-47-27-29-49(30-28-47)72-64(85)54(24-16-17-26-60(70)81)74-63(84)52(43(2)3)39-51(79)23-15-12-19-35-78-61(82)31-32-62(78)83/h11,13-14,21-22,27-32,42-46,50,52-54,56-57,59H,10,12,15-20,23-26,33-41H2,1-9H3,(H2,70,81)(H,71,90)(H,72,85)(H,73,86)(H,74,84)(H,88,89)/t45-,46-,50+,52-,53-,54-,56+,57+,59+/m0/s1
• InChIKey: BITRKNLKMXHIQS-GRLBIHKDSA-N
• XLogP: 8.77
• TPSA: 313.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 40
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1294.67
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-3-[2-[4-[[(2S)-7-amino-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-3-[2-[4-[[(2S)-7-amino-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 157489042) is (2S,4R)-4-[[2-[(1R,3R)-3-[2-[4-[[(2S)-7-amino-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-3-[2-[4-[[(2S)-7-amino-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-3-[2-[4-[[(2S)-7-amino-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(CCc1ccc(NC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)[C@H](C[C@@H](OC(=O)NC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-3-[2-[4-[[(2S)-7-amino-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The InChIKey is BITRKNLKMXHIQS-GRLBIHKDSA-N. The full InChI is InChI=1S/C69H99N9O13S/c1-10-45(6)53(40-58(80)56-25-18-20-34-76(56)9)67(87)77(57(44(4)5)41-59(91-69(90)71-8)66-75-55(42-92-66)65(86)73-50(37-46(7)68(88)89)38-48-21-13-11-14-22-48)36-33-47-27-29-49(30-28-47)72-64(85)54(24-16-17-26-60(70)81)74-63(84)52(43(2)3)39-51(79)23-15-12-19-35-78-61(82)31-32-62(78)83/h11,13-14,21-22,27-32,42-46,50,52-54,56-57,59H,10,12,15-20,23-26,33-41H2,1-9H3,(H2,70,81)(H,71,90)(H,72,85)(H,73,86)(H,74,84)(H,88,89)/t45-,46-,50+,52-,53-,54-,56+,57+,59+/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-3-[2-[4-[[(2S)-7-amino-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

(2S,4R)-4-[[2-[(1R,3R)-3-[2-[4-[[(2S)-7-amino-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 1294.67 g/mol, XLogP of 8.77, 40 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-3-[2-[4-[[(2S)-7-amino-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 157489042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).