butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

C28H43N5O7 — CID 70051330

About butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 70051330) has the molecular formula C28H43N5O7 and a molecular weight of 561.68 g/mol. Its IUPAC name is butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 70051330
• Molecular Formula: C28H43N5O7
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.32
• IUPAC Name: butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCCOC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C28H43N5O7/c1-5-6-15-40-27(39)31-20(17-22(29)34)24(36)30-19(16-18-11-8-7-9-12-18)23(35)26(38)33-14-10-13-21(33)25(37)32-28(2,3)4/h7-9,11-12,19-21,23,35H,5-6,10,13-17H2,1-4H3,(H2,29,34)(H,30,36)(H,31,39)(H,32,37)/t19-,20-,21-,23-/m0/s1
• InChIKey: QMOIOVFWKWOZQC-FKEBYFGASA-N
• XLogP: 0.75
• TPSA: 180.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 70051330) is butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is CCCCOC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C.

What is the InChIKey of butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is QMOIOVFWKWOZQC-FKEBYFGASA-N. The full InChI is InChI=1S/C28H43N5O7/c1-5-6-15-40-27(39)31-20(17-22(29)34)24(36)30-19(16-18-11-8-7-9-12-18)23(35)26(38)33-14-10-13-21(33)25(37)32-28(2,3)4/h7-9,11-12,19-21,23,35H,5-6,10,13-17H2,1-4H3,(H2,29,34)(H,30,36)(H,31,39)(H,32,37)/t19-,20-,21-,23-/m0/s1.

What are the key properties of butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 561.68 g/mol, XLogP of 0.75, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 70051330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).