(2S)-6-acetamido-2-[[(2S)-6-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]hexanoyl]amino]hexanamide

C35H54N8O7S2 — CID 134131074

About (2S)-6-acetamido-2-[[(2S)-6-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]hexanoyl]amino]hexanamide

(2S)-6-acetamido-2-[[(2S)-6-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]hexanoyl]amino]hexanamide (PubChem CID 134131074) has the molecular formula C35H54N8O7S2 and a molecular weight of 763.00 g/mol. Its IUPAC name is (2S)-6-acetamido-2-[[(2S)-6-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]hexanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-acetamido-2-[[(2S)-6-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]hexanoyl]amino]hexanamide
• PubChem CID: 134131074
• Molecular Formula: C35H54N8O7S2
• Molecular Weight: 763.00 g/mol
• Exact Mass: 762.36
• IUPAC Name: (2S)-6-acetamido-2-[[(2S)-6-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]hexanoyl]amino]hexanamide
• SMILES: CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCCSc1nc2ccccc2s1)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
• InChI: InChI=1S/C35H54N8O7S2/c1-23(44)37-19-9-6-14-27(32(36)48)41-34(50)29(42-33(49)28(40-25(3)46)15-7-10-20-38-24(2)45)16-8-11-21-39-31(47)18-12-22-51-35-43-26-13-4-5-17-30(26)52-35/h4-5,13,17,27-29H,6-12,14-16,18-22H2,1-3H3,(H2,36,48)(H,37,44)(H,38,45)(H,39,47)(H,40,46)(H,41,50)(H,42,49)/t27-,28-,29-/m0/s1
• InChIKey: ATTKYDRYLKRMQD-AWCRTANDSA-N
• XLogP: 2.03
• TPSA: 230.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.00
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-acetamido-2-[[(2S)-6-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]hexanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-acetamido-2-[[(2S)-6-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]hexanoyl]amino]hexanamide (CID 134131074) is (2S)-6-acetamido-2-[[(2S)-6-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]hexanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-acetamido-2-[[(2S)-6-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]hexanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-acetamido-2-[[(2S)-6-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]hexanoyl]amino]hexanamide is CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCCSc1nc2ccccc2s1)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O.

What is the InChIKey of (2S)-6-acetamido-2-[[(2S)-6-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]hexanoyl]amino]hexanamide?

The InChIKey is ATTKYDRYLKRMQD-AWCRTANDSA-N. The full InChI is InChI=1S/C35H54N8O7S2/c1-23(44)37-19-9-6-14-27(32(36)48)41-34(50)29(42-33(49)28(40-25(3)46)15-7-10-20-38-24(2)45)16-8-11-21-39-31(47)18-12-22-51-35-43-26-13-4-5-17-30(26)52-35/h4-5,13,17,27-29H,6-12,14-16,18-22H2,1-3H3,(H2,36,48)(H,37,44)(H,38,45)(H,39,47)(H,40,46)(H,41,50)(H,42,49)/t27-,28-,29-/m0/s1.

What are the key properties of (2S)-6-acetamido-2-[[(2S)-6-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]hexanoyl]amino]hexanamide?

(2S)-6-acetamido-2-[[(2S)-6-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]hexanoyl]amino]hexanamide has a molecular weight of 763.00 g/mol, XLogP of 2.03, 26 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-acetamido-2-[[(2S)-6-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]hexanoyl]amino]hexanamide is sourced from PubChem (CID 134131074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).