(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-6,7-dihydro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide

C33H55N7O5S — CID 142442611

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-6,7-dihydro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide

(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-6,7-dihydro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide (PubChem CID 142442611) has the molecular formula C33H55N7O5S and a molecular weight of 661.91 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-6,7-dihydro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-6,7-dihydro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide
• PubChem CID: 142442611
• Molecular Formula: C33H55N7O5S
• Molecular Weight: 661.91 g/mol
• Exact Mass: 661.40
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-6,7-dihydro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1nc2c(s1)CC(C(C)C)C=C2)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
• InChI: InChI=1S/C33H55N7O5S/c1-8-20(6)29(33(45)38-24(11-9-10-14-34)31(43)39-25(30(35)42)15-18(2)3)40-32(44)26(36-21(7)41)17-28-37-23-13-12-22(19(4)5)16-27(23)46-28/h12-13,18-20,22,24-26,29H,8-11,14-17,34H2,1-7H3,(H2,35,42)(H,36,41)(H,38,45)(H,39,43)(H,40,44)/t20-,22?,24-,25-,26-,29-/m0/s1
• InChIKey: UJFNERULLHQWSG-GESOTSOJSA-N
• XLogP: 2.19
• TPSA: 198.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.91
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	6
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 (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-6,7-dihydro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide?

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-6,7-dihydro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide (CID 142442611) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-6,7-dihydro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-6,7-dihydro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide?

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-6,7-dihydro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1nc2c(s1)CC(C(C)C)C=C2)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-6,7-dihydro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide?

The InChIKey is UJFNERULLHQWSG-GESOTSOJSA-N. The full InChI is InChI=1S/C33H55N7O5S/c1-8-20(6)29(33(45)38-24(11-9-10-14-34)31(43)39-25(30(35)42)15-18(2)3)40-32(44)26(36-21(7)41)17-28-37-23-13-12-22(19(4)5)16-27(23)46-28/h12-13,18-20,22,24-26,29H,8-11,14-17,34H2,1-7H3,(H2,35,42)(H,36,41)(H,38,45)(H,39,43)(H,40,44)/t20-,22?,24-,25-,26-,29-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-6,7-dihydro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide?

(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-6,7-dihydro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide has a molecular weight of 661.91 g/mol, XLogP of 2.19, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-6,7-dihydro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 142442611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).