(1R,3R)-3-[[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]-7-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

C39H58N6O7S — CID 118447547

About (1R,3R)-3-[[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]-7-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

(1R,3R)-3-[[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]-7-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 118447547) has the molecular formula C39H58N6O7S and a molecular weight of 755.00 g/mol. Its IUPAC name is (1R,3R)-3-[[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]-7-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3R)-3-[[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]-7-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• PubChem CID: 118447547
• Molecular Formula: C39H58N6O7S
• Molecular Weight: 755.00 g/mol
• Exact Mass: 754.41
• IUPAC Name: (1R,3R)-3-[[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]-7-amino-1,2,3,4-tetrahydronaphthalene-1-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)N[C@H]2Cc3ccc(N)cc3[C@H](C(=O)O)C2)cs1)C(C)C
• InChI: InChI=1S/C39H58N6O7S/c1-9-23(5)33(43-38(51)39(7)15-11-12-16-44(39)8)36(48)45(10-2)31(22(3)4)20-32(52-24(6)46)35-42-30(21-53-35)34(47)41-27-17-25-13-14-26(40)18-28(25)29(19-27)37(49)50/h13-14,18,21-23,27,29,31-33H,9-12,15-17,19-20,40H2,1-8H3,(H,41,47)(H,43,51)(H,49,50)/t23-,27-,29+,31+,32+,33-,39+/m0/s1
• InChIKey: KHIWINVSNHVDDE-ARWDLKPXSA-N
• XLogP: 4.91
• TPSA: 184.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	755.00
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-3-[[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]-7-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid?

The IUPAC name of (1R,3R)-3-[[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]-7-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid (CID 118447547) is (1R,3R)-3-[[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]-7-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid.

What is the SMILES notation for (1R,3R)-3-[[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]-7-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid?

The canonical SMILES for (1R,3R)-3-[[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]-7-amino-1,2,3,4-tetrahydronaphthalene-1-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)N[C@H]2Cc3ccc(N)cc3[C@H](C(=O)O)C2)cs1)C(C)C.

What is the InChIKey of (1R,3R)-3-[[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]-7-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid?

The InChIKey is KHIWINVSNHVDDE-ARWDLKPXSA-N. The full InChI is InChI=1S/C39H58N6O7S/c1-9-23(5)33(43-38(51)39(7)15-11-12-16-44(39)8)36(48)45(10-2)31(22(3)4)20-32(52-24(6)46)35-42-30(21-53-35)34(47)41-27-17-25-13-14-26(40)18-28(25)29(19-27)37(49)50/h13-14,18,21-23,27,29,31-33H,9-12,15-17,19-20,40H2,1-8H3,(H,41,47)(H,43,51)(H,49,50)/t23-,27-,29+,31+,32+,33-,39+/m0/s1.

What are the key properties of (1R,3R)-3-[[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]-7-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid?

(1R,3R)-3-[[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]-7-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 755.00 g/mol, XLogP of 4.91, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-3-[[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]-7-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 118447547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).