(2R,5S,6S)-5-[[(2S)-2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide

C31H47ClN6O5S — CID 157443915

About (2R,5S,6S)-5-[[(2S)-2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide

(2R,5S,6S)-5-[[(2S)-2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide (PubChem CID 157443915) has the molecular formula C31H47ClN6O5S and a molecular weight of 651.27 g/mol. Its IUPAC name is (2R,5S,6S)-5-[[(2S)-2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide.

Molecular Properties

• Compound Name: (2R,5S,6S)-5-[[(2S)-2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide
• PubChem CID: 157443915
• Molecular Formula: C31H47ClN6O5S
• Molecular Weight: 651.27 g/mol
• Exact Mass: 650.30
• IUPAC Name: (2R,5S,6S)-5-[[(2S)-2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1nc2cc(Cl)ccc2s1)NC(C)=O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
• InChI: InChI=1S/C31H47ClN6O5S/c1-6-18(4)28(25(40)14-20(9-7-8-12-33)30(42)37-23(29(34)41)13-17(2)3)38-31(43)24(35-19(5)39)16-27-36-22-15-21(32)10-11-26(22)44-27/h10-11,15,17-18,20,23-24,28H,6-9,12-14,16,33H2,1-5H3,(H2,34,41)(H,35,39)(H,37,42)(H,38,43)/t18-,20+,23-,24-,28-/m0/s1
• InChIKey: BRZPVCIQOHEEMM-LAXWAWEPSA-N
• XLogP: 3.25
• TPSA: 186.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.27
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6S)-5-[[(2S)-2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide?

The IUPAC name of (2R,5S,6S)-5-[[(2S)-2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide (CID 157443915) is (2R,5S,6S)-5-[[(2S)-2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide.

What is the SMILES notation for (2R,5S,6S)-5-[[(2S)-2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide?

The canonical SMILES for (2R,5S,6S)-5-[[(2S)-2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1nc2cc(Cl)ccc2s1)NC(C)=O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O.

What is the InChIKey of (2R,5S,6S)-5-[[(2S)-2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide?

The InChIKey is BRZPVCIQOHEEMM-LAXWAWEPSA-N. The full InChI is InChI=1S/C31H47ClN6O5S/c1-6-18(4)28(25(40)14-20(9-7-8-12-33)30(42)37-23(29(34)41)13-17(2)3)38-31(43)24(35-19(5)39)16-27-36-22-15-21(32)10-11-26(22)44-27/h10-11,15,17-18,20,23-24,28H,6-9,12-14,16,33H2,1-5H3,(H2,34,41)(H,35,39)(H,37,42)(H,38,43)/t18-,20+,23-,24-,28-/m0/s1.

What are the key properties of (2R,5S,6S)-5-[[(2S)-2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide?

(2R,5S,6S)-5-[[(2S)-2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide has a molecular weight of 651.27 g/mol, XLogP of 3.25, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,6S)-5-[[(2S)-2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide is sourced from PubChem (CID 157443915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).