tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-2-yl-2-oxoethyl]carbamate

C28H38N6O5 — CID 10459896

About tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-2-yl-2-oxoethyl]carbamate

tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-2-yl-2-oxoethyl]carbamate (PubChem CID 10459896) has the molecular formula C28H38N6O5 and a molecular weight of 538.65 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-2-yl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-2-yl-2-oxoethyl]carbamate
• PubChem CID: 10459896
• Molecular Formula: C28H38N6O5
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.29
• IUPAC Name: tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-2-yl-2-oxoethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccc2ccccc2c1
• InChI: InChI=1S/C28H38N6O5/c1-28(2,3)39-27(38)33-23(20-13-12-18-8-4-5-9-19(18)16-20)25(37)34-15-7-11-22(34)24(36)32-21(17-35)10-6-14-31-26(29)30/h4-5,8-9,12-13,16-17,21-23H,6-7,10-11,14-15H2,1-3H3,(H,32,36)(H,33,38)(H4,29,30,31)/t21-,22-,23+/m0/s1
• InChIKey: YSHIHBNJUPKMRT-RJGXRXQPSA-N
• XLogP: 2.13
• TPSA: 169.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-2-yl-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-2-yl-2-oxoethyl]carbamate (CID 10459896) is tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-2-yl-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-2-yl-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-2-yl-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccc2ccccc2c1.

What is the InChIKey of tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-2-yl-2-oxoethyl]carbamate?

The InChIKey is YSHIHBNJUPKMRT-RJGXRXQPSA-N. The full InChI is InChI=1S/C28H38N6O5/c1-28(2,3)39-27(38)33-23(20-13-12-18-8-4-5-9-19(18)16-20)25(37)34-15-7-11-22(34)24(36)32-21(17-35)10-6-14-31-26(29)30/h4-5,8-9,12-13,16-17,21-23H,6-7,10-11,14-15H2,1-3H3,(H,32,36)(H,33,38)(H4,29,30,31)/t21-,22-,23+/m0/s1.

What are the key properties of tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-2-yl-2-oxoethyl]carbamate?

tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-2-yl-2-oxoethyl]carbamate has a molecular weight of 538.65 g/mol, XLogP of 2.13, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-2-yl-2-oxoethyl]carbamate is sourced from PubChem (CID 10459896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).