benzyl (3R)-3-[[(4S)-1-[[(4S,7R)-1,8-diamino-7-(naphthalen-2-ylmethyl)-1,5,8-trioxooctan-4-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate

C41H52N4O8 — CID 157300636

About benzyl (3R)-3-[[(4S)-1-[[(4S,7R)-1,8-diamino-7-(naphthalen-2-ylmethyl)-1,5,8-trioxooctan-4-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate

benzyl (3R)-3-[[(4S)-1-[[(4S,7R)-1,8-diamino-7-(naphthalen-2-ylmethyl)-1,5,8-trioxooctan-4-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate (PubChem CID 157300636) has the molecular formula C41H52N4O8 and a molecular weight of 728.89 g/mol. Its IUPAC name is benzyl (3R)-3-[[(4S)-1-[[(4S,7R)-1,8-diamino-7-(naphthalen-2-ylmethyl)-1,5,8-trioxooctan-4-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate.

Molecular Properties

• Compound Name: benzyl (3R)-3-[[(4S)-1-[[(4S,7R)-1,8-diamino-7-(naphthalen-2-ylmethyl)-1,5,8-trioxooctan-4-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate
• PubChem CID: 157300636
• Molecular Formula: C41H52N4O8
• Molecular Weight: 728.89 g/mol
• Exact Mass: 728.38
• IUPAC Name: benzyl (3R)-3-[[(4S)-1-[[(4S,7R)-1,8-diamino-7-(naphthalen-2-ylmethyl)-1,5,8-trioxooctan-4-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate
• SMILES: CC[C@H](C)C(NC(=O)[C@@H](CC(=O)OCc1ccccc1)CC(C)C)C(=O)C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](Cc1ccc2ccccc2c1)C(N)=O
• InChI: InChI=1S/C41H52N4O8/c1-5-26(4)37(45-40(51)32(19-25(2)3)23-36(48)53-24-27-11-7-6-8-12-27)38(49)41(52)44-33(17-18-35(42)47)34(46)22-31(39(43)50)21-28-15-16-29-13-9-10-14-30(29)20-28/h6-16,20,25-26,31-33,37H,5,17-19,21-24H2,1-4H3,(H2,42,47)(H2,43,50)(H,44,52)(H,45,51)/t26-,31+,32+,33-,37?/m0/s1
• InChIKey: BBVZKUMVJDJIEN-BFFGYUPTSA-N
• XLogP: 4.09
• TPSA: 204.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.89
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[[(4S)-1-[[(4S,7R)-1,8-diamino-7-(naphthalen-2-ylmethyl)-1,5,8-trioxooctan-4-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate?

The IUPAC name of benzyl (3R)-3-[[(4S)-1-[[(4S,7R)-1,8-diamino-7-(naphthalen-2-ylmethyl)-1,5,8-trioxooctan-4-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate (CID 157300636) is benzyl (3R)-3-[[(4S)-1-[[(4S,7R)-1,8-diamino-7-(naphthalen-2-ylmethyl)-1,5,8-trioxooctan-4-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate.

What is the SMILES notation for benzyl (3R)-3-[[(4S)-1-[[(4S,7R)-1,8-diamino-7-(naphthalen-2-ylmethyl)-1,5,8-trioxooctan-4-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate?

The canonical SMILES for benzyl (3R)-3-[[(4S)-1-[[(4S,7R)-1,8-diamino-7-(naphthalen-2-ylmethyl)-1,5,8-trioxooctan-4-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate is CC[C@H](C)C(NC(=O)[C@@H](CC(=O)OCc1ccccc1)CC(C)C)C(=O)C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](Cc1ccc2ccccc2c1)C(N)=O.

What is the InChIKey of benzyl (3R)-3-[[(4S)-1-[[(4S,7R)-1,8-diamino-7-(naphthalen-2-ylmethyl)-1,5,8-trioxooctan-4-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate?

The InChIKey is BBVZKUMVJDJIEN-BFFGYUPTSA-N. The full InChI is InChI=1S/C41H52N4O8/c1-5-26(4)37(45-40(51)32(19-25(2)3)23-36(48)53-24-27-11-7-6-8-12-27)38(49)41(52)44-33(17-18-35(42)47)34(46)22-31(39(43)50)21-28-15-16-29-13-9-10-14-30(29)20-28/h6-16,20,25-26,31-33,37H,5,17-19,21-24H2,1-4H3,(H2,42,47)(H2,43,50)(H,44,52)(H,45,51)/t26-,31+,32+,33-,37?/m0/s1.

What are the key properties of benzyl (3R)-3-[[(4S)-1-[[(4S,7R)-1,8-diamino-7-(naphthalen-2-ylmethyl)-1,5,8-trioxooctan-4-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate?

benzyl (3R)-3-[[(4S)-1-[[(4S,7R)-1,8-diamino-7-(naphthalen-2-ylmethyl)-1,5,8-trioxooctan-4-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate has a molecular weight of 728.89 g/mol, XLogP of 4.09, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R)-3-[[(4S)-1-[[(4S,7R)-1,8-diamino-7-(naphthalen-2-ylmethyl)-1,5,8-trioxooctan-4-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate is sourced from PubChem (CID 157300636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).