(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(iodoamino)phenyl]-2-methylpentanoic acid

C38H57IN6O7S — CID 155376003

About (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(iodoamino)phenyl]-2-methylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(iodoamino)phenyl]-2-methylpentanoic acid (PubChem CID 155376003) has the molecular formula C38H57IN6O7S and a molecular weight of 868.88 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(iodoamino)phenyl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(iodoamino)phenyl]-2-methylpentanoic acid
• PubChem CID: 155376003
• Molecular Formula: C38H57IN6O7S
• Molecular Weight: 868.88 g/mol
• Exact Mass: 868.31
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(iodoamino)phenyl]-2-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NI)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C38H57IN6O7S/c1-9-23(4)33(42-35(48)30-12-10-11-17-44(30)7)37(49)45(8)31(22(2)3)20-32(52-25(6)46)36-41-29(21-53-36)34(47)40-28(18-24(5)38(50)51)19-26-13-15-27(43-39)16-14-26/h13-16,21-24,28,30-33,43H,9-12,17-20H2,1-8H3,(H,40,47)(H,42,48)(H,50,51)/t23-,24-,28+,30+,31+,32+,33-/m0/s1
• InChIKey: UHYNKEIDINBCHK-XUZKFTBFSA-N
• XLogP: 5.85
• TPSA: 170.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.88
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(iodoamino)phenyl]-2-methylpentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(iodoamino)phenyl]-2-methylpentanoic acid (CID 155376003) is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(iodoamino)phenyl]-2-methylpentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(iodoamino)phenyl]-2-methylpentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(iodoamino)phenyl]-2-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NI)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(iodoamino)phenyl]-2-methylpentanoic acid?

The InChIKey is UHYNKEIDINBCHK-XUZKFTBFSA-N. The full InChI is InChI=1S/C38H57IN6O7S/c1-9-23(4)33(42-35(48)30-12-10-11-17-44(30)7)37(49)45(8)31(22(2)3)20-32(52-25(6)46)36-41-29(21-53-36)34(47)40-28(18-24(5)38(50)51)19-26-13-15-27(43-39)16-14-26/h13-16,21-24,28,30-33,43H,9-12,17-20H2,1-8H3,(H,40,47)(H,42,48)(H,50,51)/t23-,24-,28+,30+,31+,32+,33-/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(iodoamino)phenyl]-2-methylpentanoic acid?

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(iodoamino)phenyl]-2-methylpentanoic acid has a molecular weight of 868.88 g/mol, XLogP of 5.85, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(iodoamino)phenyl]-2-methylpentanoic acid is sourced from PubChem (CID 155376003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).