ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-(4-methoxynaphthalen-2-yl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

C38H58N4O9 — CID 155588226

About ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-(4-methoxynaphthalen-2-yl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-(4-methoxynaphthalen-2-yl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 155588226) has the molecular formula C38H58N4O9 and a molecular weight of 714.90 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-(4-methoxynaphthalen-2-yl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-(4-methoxynaphthalen-2-yl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 155588226
• Molecular Formula: C38H58N4O9
• Molecular Weight: 714.90 g/mol
• Exact Mass: 714.42
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-(4-methoxynaphthalen-2-yl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• SMILES: COc1cc(C[C@@H](N)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2ccccc12
• InChI: InChI=1S/C38H58N4O9/c1-36(2,3)49-31(43)19-18-29(34(46)51-38(7,8)9)42-35(47)41-28(33(45)50-37(4,5)6)17-13-14-20-40-32(44)27(39)22-24-21-25-15-11-12-16-26(25)30(23-24)48-10/h11-12,15-16,21,23,27-29H,13-14,17-20,22,39H2,1-10H3,(H,40,44)(H2,41,42,47)/t27-,28+,29+/m1/s1
• InChIKey: PXFHJAWMHVPHEL-ULNSLHSMSA-N
• XLogP: 4.85
• TPSA: 184.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.90
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-(4-methoxynaphthalen-2-yl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-(4-methoxynaphthalen-2-yl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 155588226) is ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-(4-methoxynaphthalen-2-yl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-(4-methoxynaphthalen-2-yl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-(4-methoxynaphthalen-2-yl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is COc1cc(C[C@@H](N)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2ccccc12.

What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-(4-methoxynaphthalen-2-yl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is PXFHJAWMHVPHEL-ULNSLHSMSA-N. The full InChI is InChI=1S/C38H58N4O9/c1-36(2,3)49-31(43)19-18-29(34(46)51-38(7,8)9)42-35(47)41-28(33(45)50-37(4,5)6)17-13-14-20-40-32(44)27(39)22-24-21-25-15-11-12-16-26(25)30(23-24)48-10/h11-12,15-16,21,23,27-29H,13-14,17-20,22,39H2,1-10H3,(H,40,44)(H2,41,42,47)/t27-,28+,29+/m1/s1.

What are the key properties of ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-(4-methoxynaphthalen-2-yl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-(4-methoxynaphthalen-2-yl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 714.90 g/mol, XLogP of 4.85, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-(4-methoxynaphthalen-2-yl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 155588226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).