N-[(2S,4S,5S)-5-[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide

C36H45N5O7 — CID 69420329

IUPACN-[(2S,4S,5S)-5-[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide
SMILESCc1cc([N+](=O)[O-])cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)CC(C)CN1CCNC1=O
InChIInChI=1S/C36H45N5O7/c1-24(22-40-15-14-37-36(40)45)16-33(43)38-29(19-27-10-6-4-7-11-27)21-32(42)31(20-28-12-8-5-9-13-28)39-34(44)23-48-35-25(2)17-30(41(46)47)18-26(35)3/h4-13,17-18,24,29,31-32,42H,14-16,19-23H2,1-3H3,(H,37,45)(H,38,43)(H,39,44)/t24?,29-,31-,32-/m0/s1
InChIKeyMQWHKWMFNJYPSL-SFSZKHGUSA-N
MW659.78 g/mol
LogP3.85
Rot. Bonds17

About N-[(2S,4S,5S)-5-[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide

N-[(2S,4S,5S)-5-[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide (PubChem CID 69420329) has the molecular formula C36H45N5O7 and a molecular weight of 659.78 g/mol. Its IUPAC name is N-[(2S,4S,5S)-5-[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide.

Molecular Properties

Compound NameN-[(2S,4S,5S)-5-[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide
PubChem CID69420329
Molecular FormulaC36H45N5O7
Molecular Weight659.78 g/mol
Exact Mass659.33
IUPAC NameN-[(2S,4S,5S)-5-[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide
SMILESCc1cc([N+](=O)[O-])cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)CC(C)CN1CCNC1=O
InChIInChI=1S/C36H45N5O7/c1-24(22-40-15-14-37-36(40)45)16-33(43)38-29(19-27-10-6-4-7-11-27)21-32(42)31(20-28-12-8-5-9-13-28)39-34(44)23-48-35-25(2)17-30(41(46)47)18-26(35)3/h4-13,17-18,24,29,31-32,42H,14-16,19-23H2,1-3H3,(H,37,45)(H,38,43)(H,39,44)/t24?,29-,31-,32-/m0/s1
InChIKeyMQWHKWMFNJYPSL-SFSZKHGUSA-N
XLogP3.85
TPSA163.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.78
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,5S)-5-[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide?
The IUPAC name of N-[(2S,4S,5S)-5-[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide (CID 69420329) is N-[(2S,4S,5S)-5-[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide.
What is the SMILES notation for N-[(2S,4S,5S)-5-[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide?
The canonical SMILES for N-[(2S,4S,5S)-5-[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide is Cc1cc([N+](=O)[O-])cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)CC(C)CN1CCNC1=O.
What is the InChIKey of N-[(2S,4S,5S)-5-[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide?
The InChIKey is MQWHKWMFNJYPSL-SFSZKHGUSA-N. The full InChI is InChI=1S/C36H45N5O7/c1-24(22-40-15-14-37-36(40)45)16-33(43)38-29(19-27-10-6-4-7-11-27)21-32(42)31(20-28-12-8-5-9-13-28)39-34(44)23-48-35-25(2)17-30(41(46)47)18-26(35)3/h4-13,17-18,24,29,31-32,42H,14-16,19-23H2,1-3H3,(H,37,45)(H,38,43)(H,39,44)/t24?,29-,31-,32-/m0/s1.
What are the key properties of N-[(2S,4S,5S)-5-[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide?
N-[(2S,4S,5S)-5-[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide has a molecular weight of 659.78 g/mol, XLogP of 3.85, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S,5S)-5-[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide is sourced from PubChem (CID 69420329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).