(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(4-nitrophenyl)hexanoic acid

C44H68N6O11S — CID 126625057

About (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(4-nitrophenyl)hexanoic acid

(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(4-nitrophenyl)hexanoic acid (PubChem CID 126625057) has the molecular formula C44H68N6O11S and a molecular weight of 889.13 g/mol. Its IUPAC name is (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(4-nitrophenyl)hexanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(4-nitrophenyl)hexanoic acid
• PubChem CID: 126625057
• Molecular Formula: C44H68N6O11S
• Molecular Weight: 889.13 g/mol
• Exact Mass: 888.47
• IUPAC Name: (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(4-nitrophenyl)hexanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CCCCCNC)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](CCc2ccc([N+](=O)[O-])cc2)CC(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C44H68N6O11S/c1-10-29(6)40(48-38(52)14-12-11-13-21-45-9)43(55)49(26-60-39(53)22-27(2)3)36(28(4)5)24-37(61-31(8)51)42-47-35(25-62-42)41(54)46-33(23-30(7)44(56)57)18-15-32-16-19-34(20-17-32)50(58)59/h16-17,19-20,25,27-30,33,36-37,40,45H,10-15,18,21-24,26H2,1-9H3,(H,46,54)(H,48,52)(H,56,57)/t29-,30?,33-,36+,37+,40-/m0/s1
• InChIKey: SNGNVAFUIFWXEX-SDSGVZBVSA-N
• XLogP: 6.60
• TPSA: 236.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.13
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(4-nitrophenyl)hexanoic acid?

The IUPAC name of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(4-nitrophenyl)hexanoic acid (CID 126625057) is (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(4-nitrophenyl)hexanoic acid.

What is the SMILES notation for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(4-nitrophenyl)hexanoic acid?

The canonical SMILES for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(4-nitrophenyl)hexanoic acid is CC[C@H](C)[C@H](NC(=O)CCCCCNC)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](CCc2ccc([N+](=O)[O-])cc2)CC(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(4-nitrophenyl)hexanoic acid?

The InChIKey is SNGNVAFUIFWXEX-SDSGVZBVSA-N. The full InChI is InChI=1S/C44H68N6O11S/c1-10-29(6)40(48-38(52)14-12-11-13-21-45-9)43(55)49(26-60-39(53)22-27(2)3)36(28(4)5)24-37(61-31(8)51)42-47-35(25-62-42)41(54)46-33(23-30(7)44(56)57)18-15-32-16-19-34(20-17-32)50(58)59/h16-17,19-20,25,27-30,33,36-37,40,45H,10-15,18,21-24,26H2,1-9H3,(H,46,54)(H,48,52)(H,56,57)/t29-,30?,33-,36+,37+,40-/m0/s1.

What are the key properties of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(4-nitrophenyl)hexanoic acid?

(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(4-nitrophenyl)hexanoic acid has a molecular weight of 889.13 g/mol, XLogP of 6.60, 29 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(4-nitrophenyl)hexanoic acid is sourced from PubChem (CID 126625057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).