(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid

C40H43N9O11S — CID 71533419

About (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid (PubChem CID 71533419) has the molecular formula C40H43N9O11S and a molecular weight of 857.90 g/mol. Its IUPAC name is (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 71533419
• Molecular Formula: C40H43N9O11S
• Molecular Weight: 857.90 g/mol
• Exact Mass: 857.28
• IUPAC Name: (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)c1cc(-c2sc(NC(=O)c3ccccc3)nc2C)[nH]n1)C(=O)O
• InChI: InChI=1S/C40H43N9O11S/c1-4-19(2)32(39(59)60)46-37(57)28(17-31(52)53)44-35(55)26(14-22-18-41-24-13-9-8-12-23(22)24)43-36(56)27(16-30(50)51)45-38(58)29-15-25(48-49-29)33-20(3)42-40(61-33)47-34(54)21-10-6-5-7-11-21/h5-13,15,18-19,26-28,32,41H,4,14,16-17H2,1-3H3,(H,43,56)(H,44,55)(H,45,58)(H,46,57)(H,48,49)(H,50,51)(H,52,53)(H,59,60)(H,42,47,54)/t19-,26-,27-,28+,32-/m0/s1
• InChIKey: RKFDZXASAQCQOI-UIEHJZDJSA-N
• XLogP: 2.45
• TPSA: 314.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.90
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid (CID 71533419) is (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)c1cc(-c2sc(NC(=O)c3ccccc3)nc2C)[nH]n1)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?

The InChIKey is RKFDZXASAQCQOI-UIEHJZDJSA-N. The full InChI is InChI=1S/C40H43N9O11S/c1-4-19(2)32(39(59)60)46-37(57)28(17-31(52)53)44-35(55)26(14-22-18-41-24-13-9-8-12-23(22)24)43-36(56)27(16-30(50)51)45-38(58)29-15-25(48-49-29)33-20(3)42-40(61-33)47-34(54)21-10-6-5-7-11-21/h5-13,15,18-19,26-28,32,41H,4,14,16-17H2,1-3H3,(H,43,56)(H,44,55)(H,45,58)(H,46,57)(H,48,49)(H,50,51)(H,52,53)(H,59,60)(H,42,47,54)/t19-,26-,27-,28+,32-/m0/s1.

What are the key properties of (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?

(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 857.90 g/mol, XLogP of 2.45, 20 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 71533419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).