3-hydroxy-N-[(2S)-1-hydroxy-3-methylpentan-2-yl]-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(4-phenylbutanoylamino)propanoyl]amino]pentanoyl]amino]heptanamide

C43H62N4O6 — CID 70428521

About 3-hydroxy-N-[(2S)-1-hydroxy-3-methylpentan-2-yl]-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(4-phenylbutanoylamino)propanoyl]amino]pentanoyl]amino]heptanamide

3-hydroxy-N-[(2S)-1-hydroxy-3-methylpentan-2-yl]-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(4-phenylbutanoylamino)propanoyl]amino]pentanoyl]amino]heptanamide (PubChem CID 70428521) has the molecular formula C43H62N4O6 and a molecular weight of 730.99 g/mol. Its IUPAC name is 3-hydroxy-N-[(2S)-1-hydroxy-3-methylpentan-2-yl]-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(4-phenylbutanoylamino)propanoyl]amino]pentanoyl]amino]heptanamide.

Molecular Properties

• Compound Name: 3-hydroxy-N-[(2S)-1-hydroxy-3-methylpentan-2-yl]-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(4-phenylbutanoylamino)propanoyl]amino]pentanoyl]amino]heptanamide
• PubChem CID: 70428521
• Molecular Formula: C43H62N4O6
• Molecular Weight: 730.99 g/mol
• Exact Mass: 730.47
• IUPAC Name: 3-hydroxy-N-[(2S)-1-hydroxy-3-methylpentan-2-yl]-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(4-phenylbutanoylamino)propanoyl]amino]pentanoyl]amino]heptanamide
• SMILES: CCC(C)[C@@H](CO)NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C43H62N4O6/c1-7-30(6)38(27-48)45-41(51)26-39(49)35(23-28(2)3)46-42(52)36(24-29(4)5)47-43(53)37(25-33-20-14-19-32-18-11-12-21-34(32)33)44-40(50)22-13-17-31-15-9-8-10-16-31/h8-12,14-16,18-21,28-30,35-39,48-49H,7,13,17,22-27H2,1-6H3,(H,44,50)(H,45,51)(H,46,52)(H,47,53)/t30?,35?,36-,37-,38+,39?/m0/s1
• InChIKey: WFGCSWBCVRVNNY-XVNONMDISA-N
• XLogP: 5.23
• TPSA: 156.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.99
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(2S)-1-hydroxy-3-methylpentan-2-yl]-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(4-phenylbutanoylamino)propanoyl]amino]pentanoyl]amino]heptanamide?

The IUPAC name of 3-hydroxy-N-[(2S)-1-hydroxy-3-methylpentan-2-yl]-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(4-phenylbutanoylamino)propanoyl]amino]pentanoyl]amino]heptanamide (CID 70428521) is 3-hydroxy-N-[(2S)-1-hydroxy-3-methylpentan-2-yl]-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(4-phenylbutanoylamino)propanoyl]amino]pentanoyl]amino]heptanamide.

What is the SMILES notation for 3-hydroxy-N-[(2S)-1-hydroxy-3-methylpentan-2-yl]-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(4-phenylbutanoylamino)propanoyl]amino]pentanoyl]amino]heptanamide?

The canonical SMILES for 3-hydroxy-N-[(2S)-1-hydroxy-3-methylpentan-2-yl]-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(4-phenylbutanoylamino)propanoyl]amino]pentanoyl]amino]heptanamide is CCC(C)[C@@H](CO)NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)CCCc1ccccc1.

What is the InChIKey of 3-hydroxy-N-[(2S)-1-hydroxy-3-methylpentan-2-yl]-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(4-phenylbutanoylamino)propanoyl]amino]pentanoyl]amino]heptanamide?

The InChIKey is WFGCSWBCVRVNNY-XVNONMDISA-N. The full InChI is InChI=1S/C43H62N4O6/c1-7-30(6)38(27-48)45-41(51)26-39(49)35(23-28(2)3)46-42(52)36(24-29(4)5)47-43(53)37(25-33-20-14-19-32-18-11-12-21-34(32)33)44-40(50)22-13-17-31-15-9-8-10-16-31/h8-12,14-16,18-21,28-30,35-39,48-49H,7,13,17,22-27H2,1-6H3,(H,44,50)(H,45,51)(H,46,52)(H,47,53)/t30?,35?,36-,37-,38+,39?/m0/s1.

What are the key properties of 3-hydroxy-N-[(2S)-1-hydroxy-3-methylpentan-2-yl]-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(4-phenylbutanoylamino)propanoyl]amino]pentanoyl]amino]heptanamide?

3-hydroxy-N-[(2S)-1-hydroxy-3-methylpentan-2-yl]-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(4-phenylbutanoylamino)propanoyl]amino]pentanoyl]amino]heptanamide has a molecular weight of 730.99 g/mol, XLogP of 5.23, 22 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-N-[(2S)-1-hydroxy-3-methylpentan-2-yl]-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(4-phenylbutanoylamino)propanoyl]amino]pentanoyl]amino]heptanamide is sourced from PubChem (CID 70428521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).