5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C38H61N5O7 — CID 58637956

About 5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 58637956) has the molecular formula C38H61N5O7 and a molecular weight of 699.93 g/mol. Its IUPAC name is 5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 58637956
• Molecular Formula: C38H61N5O7
• Molecular Weight: 699.93 g/mol
• Exact Mass: 699.46
• IUPAC Name: 5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)C(NC(=O)CCCC(=O)O)C(=O)NC(CC1CC1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC(CC1CCCCC1)c1ccccn1
• InChI: InChI=1S/C38H61N5O7/c1-5-25(4)36(43-33(45)15-11-16-35(47)48)38(50)42-31(22-27-17-18-27)37(49)41-30(20-24(2)3)32(44)23-34(46)40-29(28-14-9-10-19-39-28)21-26-12-7-6-8-13-26/h9-10,14,19,24-27,29-32,36,44H,5-8,11-13,15-18,20-23H2,1-4H3,(H,40,46)(H,41,49)(H,42,50)(H,43,45)(H,47,48)/t25?,29?,30-,31?,32-,36?/m0/s1
• InChIKey: WBLGBEDYMVKLDJ-WZRNTGAUSA-N
• XLogP: 4.56
• TPSA: 186.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.93
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 58637956) is 5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CCC(C)C(NC(=O)CCCC(=O)O)C(=O)NC(CC1CC1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC(CC1CCCCC1)c1ccccn1.

What is the InChIKey of 5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is WBLGBEDYMVKLDJ-WZRNTGAUSA-N. The full InChI is InChI=1S/C38H61N5O7/c1-5-25(4)36(43-33(45)15-11-16-35(47)48)38(50)42-31(22-27-17-18-27)37(49)41-30(20-24(2)3)32(44)23-34(46)40-29(28-14-9-10-19-39-28)21-26-12-7-6-8-13-26/h9-10,14,19,24-27,29-32,36,44H,5-8,11-13,15-18,20-23H2,1-4H3,(H,40,46)(H,41,49)(H,42,50)(H,43,45)(H,47,48)/t25?,29?,30-,31?,32-,36?/m0/s1.

What are the key properties of 5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 699.93 g/mol, XLogP of 4.56, 22 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 58637956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).