tert-butyl N-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate

C25H38N6O5 — CID 54518853

About tert-butyl N-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (PubChem CID 54518853) has the molecular formula C25H38N6O5 and a molecular weight of 502.62 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
• PubChem CID: 54518853
• Molecular Formula: C25H38N6O5
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.29
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)[C@H](C=O)CCCN=C(N)N
• InChI: InChI=1S/C25H38N6O5/c1-25(2,3)36-24(35)31(18(16-32)11-7-13-29-23(27)28)22(34)20-12-8-14-30(20)21(33)19(26)15-17-9-5-4-6-10-17/h4-6,9-10,16,18-20H,7-8,11-15,26H2,1-3H3,(H4,27,28,29)/t18-,19-,20-/m0/s1
• InChIKey: YOIKJZFJJRUBCF-UFYCRDLUSA-N
• XLogP: 0.93
• TPSA: 174.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (CID 54518853) is tert-butyl N-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is CC(C)(C)OC(=O)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)[C@H](C=O)CCCN=C(N)N.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

The InChIKey is YOIKJZFJJRUBCF-UFYCRDLUSA-N. The full InChI is InChI=1S/C25H38N6O5/c1-25(2,3)36-24(35)31(18(16-32)11-7-13-29-23(27)28)22(34)20-12-8-14-30(20)21(33)19(26)15-17-9-5-4-6-10-17/h4-6,9-10,16,18-20H,7-8,11-15,26H2,1-3H3,(H4,27,28,29)/t18-,19-,20-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate has a molecular weight of 502.62 g/mol, XLogP of 0.93, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 54518853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).