(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-4-oxo-6-(1,3-thiazol-2-yl)hexan-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C40H63N7O11S — CID 506576

About (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-4-oxo-6-(1,3-thiazol-2-yl)hexan-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-4-oxo-6-(1,3-thiazol-2-yl)hexan-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 506576) has the molecular formula C40H63N7O11S and a molecular weight of 850.05 g/mol. Its IUPAC name is (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-4-oxo-6-(1,3-thiazol-2-yl)hexan-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-4-oxo-6-(1,3-thiazol-2-yl)hexan-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 506576
• Molecular Formula: C40H63N7O11S
• Molecular Weight: 850.05 g/mol
• Exact Mass: 849.43
• IUPAC Name: (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-4-oxo-6-(1,3-thiazol-2-yl)hexan-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C1CCCCC1)C(=O)CCc1nccs1
• InChI: InChI=1S/C40H63N7O11S/c1-7-23(5)34(39(57)47-35(25-12-10-9-11-13-25)40(58)43-26(8-2)30(49)15-16-31-41-18-19-59-31)46-38(56)28(20-22(3)4)45-36(54)27(14-17-32(50)51)44-37(55)29(21-33(52)53)42-24(6)48/h18-19,22-23,25-29,34-35H,7-17,20-21H2,1-6H3,(H,42,48)(H,43,58)(H,44,55)(H,45,54)(H,46,56)(H,47,57)(H,50,51)(H,52,53)/t23-,26-,27+,28-,29-,34-,35-/m0/s1
• InChIKey: XLWDVPDAGGTDFN-IEFJLIJXSA-N
• XLogP: 2.00
• TPSA: 279.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.05
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-4-oxo-6-(1,3-thiazol-2-yl)hexan-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-4-oxo-6-(1,3-thiazol-2-yl)hexan-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 506576) is (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-4-oxo-6-(1,3-thiazol-2-yl)hexan-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-4-oxo-6-(1,3-thiazol-2-yl)hexan-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-4-oxo-6-(1,3-thiazol-2-yl)hexan-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C1CCCCC1)C(=O)CCc1nccs1.

What is the InChIKey of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-4-oxo-6-(1,3-thiazol-2-yl)hexan-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is XLWDVPDAGGTDFN-IEFJLIJXSA-N. The full InChI is InChI=1S/C40H63N7O11S/c1-7-23(5)34(39(57)47-35(25-12-10-9-11-13-25)40(58)43-26(8-2)30(49)15-16-31-41-18-19-59-31)46-38(56)28(20-22(3)4)45-36(54)27(14-17-32(50)51)44-37(55)29(21-33(52)53)42-24(6)48/h18-19,22-23,25-29,34-35H,7-17,20-21H2,1-6H3,(H,42,48)(H,43,58)(H,44,55)(H,45,54)(H,46,56)(H,47,57)(H,50,51)(H,52,53)/t23-,26-,27+,28-,29-,34-,35-/m0/s1.

What are the key properties of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-4-oxo-6-(1,3-thiazol-2-yl)hexan-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-4-oxo-6-(1,3-thiazol-2-yl)hexan-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 850.05 g/mol, XLogP of 2.00, 26 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-4-oxo-6-(1,3-thiazol-2-yl)hexan-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 506576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).