N-[(2R)-6-amino-1-oxo-1-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C41H54N8O6 — CID 176827956

IUPACN-[(2R)-6-amino-1-oxo-1-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
SMILESCC(C)CC(NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIInChI=1S/C41H54N8O6/c1-27(2)24-33(47-38(52)34(26-29-14-7-4-8-15-29)46-36(50)31(43)25-28-12-5-3-6-13-28)37(51)45-32(17-9-10-20-42)39(53)49-22-18-41(19-23-49)30-16-11-21-44-35(30)48-40(54)55-41/h3-8,11-16,21,27,31-34H,9-10,17-20,22-26,42-43H2,1-2H3,(H,45,51)(H,46,50)(H,47,52)(H,44,48,54)/t31-,32-,33?,34-/m1/s1
InChIKeyVWMZZTGMQLJATJ-LOCSWNJUSA-N
MW754.93 g/mol
LogP2.90
Rot. Bonds17

About N-[(2R)-6-amino-1-oxo-1-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

N-[(2R)-6-amino-1-oxo-1-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 176827956) has the molecular formula C41H54N8O6 and a molecular weight of 754.93 g/mol. Its IUPAC name is N-[(2R)-6-amino-1-oxo-1-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound NameN-[(2R)-6-amino-1-oxo-1-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
PubChem CID176827956
Molecular FormulaC41H54N8O6
Molecular Weight754.93 g/mol
Exact Mass754.42
IUPAC NameN-[(2R)-6-amino-1-oxo-1-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
SMILESCC(C)CC(NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIInChI=1S/C41H54N8O6/c1-27(2)24-33(47-38(52)34(26-29-14-7-4-8-15-29)46-36(50)31(43)25-28-12-5-3-6-13-28)37(51)45-32(17-9-10-20-42)39(53)49-22-18-41(19-23-49)30-16-11-21-44-35(30)48-40(54)55-41/h3-8,11-16,21,27,31-34H,9-10,17-20,22-26,42-43H2,1-2H3,(H,45,51)(H,46,50)(H,47,52)(H,44,48,54)/t31-,32-,33?,34-/m1/s1
InChIKeyVWMZZTGMQLJATJ-LOCSWNJUSA-N
XLogP2.90
TPSA210.87 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.93
LogP ≤ 52.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(2R)-6-amino-1-oxo-1-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 11692628
CID 11692628
benzyl N-[(2S)-1-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71453980
benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]carbamate
CID 71459386
ethyl 4-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
CID 56953069
US10300056, Example 11
CID 146012223
pyridin-3-ylmethyl N-[(2S,3S,5S)-5-[[2-[(6-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 44371000
pyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[2-[(6-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 44371404
US10464919, Example 128
CID 154584623
Pyridin-3-ylmethyl ((1S,3S,4S)-4-{[(2S)-2-({[(6-aminopyridin-3-yl)methoxy]carbonyl}amino)-3-methylbutanoyl]amino}-1-benzyl-3-hydroxy-5-phenylpentyl)carbamate
CID 515754
Pyridin-3-ylmethyl ((1S,2S,4S)-4-{[(2S)-2-({[(6-aminopyridin-3-yl)methoxy]carbonyl}amino)-3-methylbutanoyl]amino}-1-benzyl-2-hydroxy-5-phenylpentyl)carbamate
CID 515755
1'-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-6-oxo-1H-pyridin-4-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one
CID 42623658
1'-[6-(5-fluoro-2,3,3a,7a-tetrahydroindole-1-carbonyl)-2-methoxy-2,3-dihydropyridin-4-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one
CID 71011851

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-6-amino-1-oxo-1-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The IUPAC name of N-[(2R)-6-amino-1-oxo-1-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 176827956) is N-[(2R)-6-amino-1-oxo-1-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for N-[(2R)-6-amino-1-oxo-1-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The canonical SMILES for N-[(2R)-6-amino-1-oxo-1-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(C)CC(NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12.
What is the InChIKey of N-[(2R)-6-amino-1-oxo-1-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The InChIKey is VWMZZTGMQLJATJ-LOCSWNJUSA-N. The full InChI is InChI=1S/C41H54N8O6/c1-27(2)24-33(47-38(52)34(26-29-14-7-4-8-15-29)46-36(50)31(43)25-28-12-5-3-6-13-28)37(51)45-32(17-9-10-20-42)39(53)49-22-18-41(19-23-49)30-16-11-21-44-35(30)48-40(54)55-41/h3-8,11-16,21,27,31-34H,9-10,17-20,22-26,42-43H2,1-2H3,(H,45,51)(H,46,50)(H,47,52)(H,44,48,54)/t31-,32-,33?,34-/m1/s1.
What are the key properties of N-[(2R)-6-amino-1-oxo-1-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
N-[(2R)-6-amino-1-oxo-1-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 754.93 g/mol, XLogP of 2.90, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-6-amino-1-oxo-1-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 176827956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).