(4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2R,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,4-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]butanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid

C61H87N11O16S — CID 155088851

About (4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2R,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,4-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]butanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid

(4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2R,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,4-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]butanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid (PubChem CID 155088851) has the molecular formula C61H87N11O16S and a molecular weight of 1262.49 g/mol. Its IUPAC name is (4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2R,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,4-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]butanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2R,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,4-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]butanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
• PubChem CID: 155088851
• Molecular Formula: C61H87N11O16S
• Molecular Weight: 1262.49 g/mol
• Exact Mass: 1261.61
• IUPAC Name: (4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2R,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,4-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]butanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
• SMILES: CC[C@H](C)[C@@H](NC(=O)C(C)(C)N(C)C)C(=O)N(C)C(C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)CCCNC(=O)[C@H](CCNC(=O)CCCN3C(=O)C=CC3=O)NC(=O)CCCN3C(=O)C=CC3=O)c2)CC(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C61H87N11O16S/c1-12-36(4)54(68-60(87)61(7,8)69(9)10)58(84)70(11)44(35(2)3)33-46(88-38(6)73)57-67-43(34-89-57)56(83)64-40(30-37(5)59(85)86)31-39-19-20-45(74)42(32-39)66-48(76)16-13-26-63-55(82)41(65-49(77)18-15-29-72-52(80)23-24-53(72)81)25-27-62-47(75)17-14-28-71-50(78)21-22-51(71)79/h19-24,32,34-37,40-41,44,46,54,74H,12-18,25-31,33H2,1-11H3,(H,62,75)(H,63,82)(H,64,83)(H,65,77)(H,66,76)(H,68,87)(H,85,86)/t36-,37?,40+,41-,44?,46+,54+/m0/s1
• InChIKey: SUAHQQDVGXQIKA-YIQDJDSNSA-N
• XLogP: 2.89
• TPSA: 369.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 37
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1262.49
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2R,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,4-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]butanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The IUPAC name of (4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2R,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,4-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]butanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid (CID 155088851) is (4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2R,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,4-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]butanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid.

What is the SMILES notation for (4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2R,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,4-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]butanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The canonical SMILES for (4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2R,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,4-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]butanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid is CC[C@H](C)[C@@H](NC(=O)C(C)(C)N(C)C)C(=O)N(C)C(C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)CCCNC(=O)[C@H](CCNC(=O)CCCN3C(=O)C=CC3=O)NC(=O)CCCN3C(=O)C=CC3=O)c2)CC(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2R,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,4-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]butanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The InChIKey is SUAHQQDVGXQIKA-YIQDJDSNSA-N. The full InChI is InChI=1S/C61H87N11O16S/c1-12-36(4)54(68-60(87)61(7,8)69(9)10)58(84)70(11)44(35(2)3)33-46(88-38(6)73)57-67-43(34-89-57)56(83)64-40(30-37(5)59(85)86)31-39-19-20-45(74)42(32-39)66-48(76)16-13-26-63-55(82)41(65-49(77)18-15-29-72-52(80)23-24-53(72)81)25-27-62-47(75)17-14-28-71-50(78)21-22-51(71)79/h19-24,32,34-37,40-41,44,46,54,74H,12-18,25-31,33H2,1-11H3,(H,62,75)(H,63,82)(H,64,83)(H,65,77)(H,66,76)(H,68,87)(H,85,86)/t36-,37?,40+,41-,44?,46+,54+/m0/s1.

What are the key properties of (4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2R,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,4-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]butanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

(4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2R,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,4-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]butanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid has a molecular weight of 1262.49 g/mol, XLogP of 2.89, 37 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2R,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,4-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]butanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid is sourced from PubChem (CID 155088851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).