(3R)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid

C56H81N9O11S — CID 163430457

About (3R)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid

(3R)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid (PubChem CID 163430457) has the molecular formula C56H81N9O11S and a molecular weight of 1088.38 g/mol. Its IUPAC name is (3R)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid
• PubChem CID: 163430457
• Molecular Formula: C56H81N9O11S
• Molecular Weight: 1088.38 g/mol
• Exact Mass: 1087.58
• IUPAC Name: (3R)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@]1(C)CCCCN1C)C(=O)N(CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NC23CC2c2ccc(NC(=O)[C@H](CCCCN)NC(=O)CCCCCN4C(=O)C=CC4=O)cc2[C@H](C(=O)O)C3)cs1)C(C)C
• InChI: InChI=1S/C56H81N9O11S/c1-9-34(5)48(61-54(75)55(7)24-14-17-26-63(55)8)52(72)64(10-2)43(33(3)4)29-44(76-35(6)66)51-60-42(32-77-51)50(71)62-56-30-39(53(73)74)38-28-36(20-21-37(38)40(56)31-56)58-49(70)41(18-13-15-25-57)59-45(67)19-12-11-16-27-65-46(68)22-23-47(65)69/h20-23,28,32-34,39-41,43-44,48H,9-19,24-27,29-31,57H2,1-8H3,(H,58,70)(H,59,67)(H,61,75)(H,62,71)(H,73,74)/t34-,39+,40?,41-,43+,44+,48-,55+,56?/m0/s1
• InChIKey: AQARNAACOLKILY-AWYHSGSASA-N
• XLogP: 5.68
• TPSA: 279.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1088.38
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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 (3R)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid?

The IUPAC name of (3R)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid (CID 163430457) is (3R)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid.

What is the SMILES notation for (3R)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid?

The canonical SMILES for (3R)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid is CC[C@H](C)[C@H](NC(=O)[C@@]1(C)CCCCN1C)C(=O)N(CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NC23CC2c2ccc(NC(=O)[C@H](CCCCN)NC(=O)CCCCCN4C(=O)C=CC4=O)cc2[C@H](C(=O)O)C3)cs1)C(C)C.

What is the InChIKey of (3R)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid?

The InChIKey is AQARNAACOLKILY-AWYHSGSASA-N. The full InChI is InChI=1S/C56H81N9O11S/c1-9-34(5)48(61-54(75)55(7)24-14-17-26-63(55)8)52(72)64(10-2)43(33(3)4)29-44(76-35(6)66)51-60-42(32-77-51)50(71)62-56-30-39(53(73)74)38-28-36(20-21-37(38)40(56)31-56)58-49(70)41(18-13-15-25-57)59-45(67)19-12-11-16-27-65-46(68)22-23-47(65)69/h20-23,28,32-34,39-41,43-44,48H,9-19,24-27,29-31,57H2,1-8H3,(H,58,70)(H,59,67)(H,61,75)(H,62,71)(H,73,74)/t34-,39+,40?,41-,43+,44+,48-,55+,56?/m0/s1.

What are the key properties of (3R)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid?

(3R)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid has a molecular weight of 1088.38 g/mol, XLogP of 5.68, 28 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid is sourced from PubChem (CID 163430457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).