(3S,4S)-4-[[(2S)-6-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide;hydrochloride

C44H61ClN4O5 — CID 70460039

About (3S,4S)-4-[[(2S)-6-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide;hydrochloride

(3S,4S)-4-[[(2S)-6-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide;hydrochloride (PubChem CID 70460039) has the molecular formula C44H61ClN4O5 and a molecular weight of 761.45 g/mol. Its IUPAC name is (3S,4S)-4-[[(2S)-6-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide;hydrochloride.

Molecular Properties

• Compound Name: (3S,4S)-4-[[(2S)-6-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide;hydrochloride
• PubChem CID: 70460039
• Molecular Formula: C44H61ClN4O5
• Molecular Weight: 761.45 g/mol
• Exact Mass: 760.43
• IUPAC Name: (3S,4S)-4-[[(2S)-6-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide;hydrochloride
• SMILES: CC[C@H](C)[C@@H](CO)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12.Cl
• InChI: InChI=1S/C44H60N4O5.ClH/c1-5-30(4)40(28-49)46-42(51)27-41(50)39(24-29(2)3)48-44(53)38(22-10-11-23-45)47-43(52)35(25-33-18-12-16-31-14-6-8-20-36(31)33)26-34-19-13-17-32-15-7-9-21-37(32)34;/h6-9,12-21,29-30,35,38-41,49-50H,5,10-11,22-28,45H2,1-4H3,(H,46,51)(H,47,52)(H,48,53);1H/t30-,38-,39-,40+,41-;/m0./s1
• InChIKey: WLAZLLXUXMZUQZ-DDPHTSPUSA-N
• XLogP: 6.24
• TPSA: 153.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.45
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[(2S)-6-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide;hydrochloride?

The IUPAC name of (3S,4S)-4-[[(2S)-6-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide;hydrochloride (CID 70460039) is (3S,4S)-4-[[(2S)-6-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide;hydrochloride.

What is the SMILES notation for (3S,4S)-4-[[(2S)-6-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide;hydrochloride?

The canonical SMILES for (3S,4S)-4-[[(2S)-6-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide;hydrochloride is CC[C@H](C)[C@@H](CO)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12.Cl.

What is the InChIKey of (3S,4S)-4-[[(2S)-6-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide;hydrochloride?

The InChIKey is WLAZLLXUXMZUQZ-DDPHTSPUSA-N. The full InChI is InChI=1S/C44H60N4O5.ClH/c1-5-30(4)40(28-49)46-42(51)27-41(50)39(24-29(2)3)48-44(53)38(22-10-11-23-45)47-43(52)35(25-33-18-12-16-31-14-6-8-20-36(31)33)26-34-19-13-17-32-15-7-9-21-37(32)34;/h6-9,12-21,29-30,35,38-41,49-50H,5,10-11,22-28,45H2,1-4H3,(H,46,51)(H,47,52)(H,48,53);1H/t30-,38-,39-,40+,41-;/m0./s1.

What are the key properties of (3S,4S)-4-[[(2S)-6-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide;hydrochloride?

(3S,4S)-4-[[(2S)-6-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide;hydrochloride has a molecular weight of 761.45 g/mol, XLogP of 6.24, 21 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-[[(2S)-6-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide;hydrochloride is sourced from PubChem (CID 70460039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).