methyl N-[(2S)-1-[[(S)-[amino-[(2S)-2-hydroxy-4-phenylbutyl]amino]-(4-pyridin-2-ylphenyl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C30H39N5O4 — CID 20638774

About methyl N-[(2S)-1-[[(S)-[amino-[(2S)-2-hydroxy-4-phenylbutyl]amino]-(4-pyridin-2-ylphenyl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(S)-[amino-[(2S)-2-hydroxy-4-phenylbutyl]amino]-(4-pyridin-2-ylphenyl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 20638774) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(S)-[amino-[(2S)-2-hydroxy-4-phenylbutyl]amino]-(4-pyridin-2-ylphenyl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(S)-[amino-[(2S)-2-hydroxy-4-phenylbutyl]amino]-(4-pyridin-2-ylphenyl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 20638774
• Molecular Formula: C30H39N5O4
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.30
• IUPAC Name: methyl N-[(2S)-1-[[(S)-[amino-[(2S)-2-hydroxy-4-phenylbutyl]amino]-(4-pyridin-2-ylphenyl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@H](c1ccc(-c2ccccn2)cc1)N(N)C[C@@H](O)CCc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C30H39N5O4/c1-30(2,3)26(33-29(38)39-4)28(37)34-27(23-16-14-22(15-17-23)25-12-8-9-19-32-25)35(31)20-24(36)18-13-21-10-6-5-7-11-21/h5-12,14-17,19,24,26-27,36H,13,18,20,31H2,1-4H3,(H,33,38)(H,34,37)/t24-,26+,27-/m0/s1
• InChIKey: YOTQZONQJVKPAV-OIKPOIBNSA-N
• XLogP: 3.80
• TPSA: 129.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(S)-[amino-[(2S)-2-hydroxy-4-phenylbutyl]amino]-(4-pyridin-2-ylphenyl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(S)-[amino-[(2S)-2-hydroxy-4-phenylbutyl]amino]-(4-pyridin-2-ylphenyl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 20638774) is methyl N-[(2S)-1-[[(S)-[amino-[(2S)-2-hydroxy-4-phenylbutyl]amino]-(4-pyridin-2-ylphenyl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(S)-[amino-[(2S)-2-hydroxy-4-phenylbutyl]amino]-(4-pyridin-2-ylphenyl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(S)-[amino-[(2S)-2-hydroxy-4-phenylbutyl]amino]-(4-pyridin-2-ylphenyl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@H](c1ccc(-c2ccccn2)cc1)N(N)C[C@@H](O)CCc1ccccc1)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[[(S)-[amino-[(2S)-2-hydroxy-4-phenylbutyl]amino]-(4-pyridin-2-ylphenyl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YOTQZONQJVKPAV-OIKPOIBNSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-30(2,3)26(33-29(38)39-4)28(37)34-27(23-16-14-22(15-17-23)25-12-8-9-19-32-25)35(31)20-24(36)18-13-21-10-6-5-7-11-21/h5-12,14-17,19,24,26-27,36H,13,18,20,31H2,1-4H3,(H,33,38)(H,34,37)/t24-,26+,27-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[(S)-[amino-[(2S)-2-hydroxy-4-phenylbutyl]amino]-(4-pyridin-2-ylphenyl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[[(S)-[amino-[(2S)-2-hydroxy-4-phenylbutyl]amino]-(4-pyridin-2-ylphenyl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 533.67 g/mol, XLogP of 3.80, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(S)-[amino-[(2S)-2-hydroxy-4-phenylbutyl]amino]-(4-pyridin-2-ylphenyl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 20638774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).