3-[(1R,2R,3S,4S,5S)-4-(3-acetylanilino)-5-azido-3-hydroxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)cyclopentyl]-1,1-dimethylurea

C41H48N6O6 — CID 71511946

IUPAC3-[(1R,2R,3S,4S,5S)-4-(3-acetylanilino)-5-azido-3-hydroxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)cyclopentyl]-1,1-dimethylurea
SMILESCC(=O)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@](NC(=O)N(C)C)([C@H](C)OCc3ccccc3)[C@@](C)(OCc3ccccc3)[C@@]2(O)COCc2ccccc2)c1
InChIInChI=1S/C41H48N6O6/c1-29(48)34-22-15-23-35(24-34)43-36-37(45-46-42)41(44-38(49)47(4)5,30(2)52-26-32-18-11-7-12-19-32)39(3,53-27-33-20-13-8-14-21-33)40(36,50)28-51-25-31-16-9-6-10-17-31/h6-24,30,36-37,43,50H,25-28H2,1-5H3,(H,44,49)/t30-,36-,37-,39-,40+,41-/m0/s1
InChIKeyDBKXWKVDWMEUSS-ABTISURTSA-N
MW720.87 g/mol
LogP6.90
Rot. Bonds16

About 3-[(1R,2R,3S,4S,5S)-4-(3-acetylanilino)-5-azido-3-hydroxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)cyclopentyl]-1,1-dimethylurea

3-[(1R,2R,3S,4S,5S)-4-(3-acetylanilino)-5-azido-3-hydroxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)cyclopentyl]-1,1-dimethylurea (PubChem CID 71511946) has the molecular formula C41H48N6O6 and a molecular weight of 720.87 g/mol. Its IUPAC name is 3-[(1R,2R,3S,4S,5S)-4-(3-acetylanilino)-5-azido-3-hydroxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)cyclopentyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(1R,2R,3S,4S,5S)-4-(3-acetylanilino)-5-azido-3-hydroxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)cyclopentyl]-1,1-dimethylurea
PubChem CID71511946
Molecular FormulaC41H48N6O6
Molecular Weight720.87 g/mol
Exact Mass720.36
IUPAC Name3-[(1R,2R,3S,4S,5S)-4-(3-acetylanilino)-5-azido-3-hydroxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)cyclopentyl]-1,1-dimethylurea
SMILESCC(=O)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@](NC(=O)N(C)C)([C@H](C)OCc3ccccc3)[C@@](C)(OCc3ccccc3)[C@@]2(O)COCc2ccccc2)c1
InChIInChI=1S/C41H48N6O6/c1-29(48)34-22-15-23-35(24-34)43-36-37(45-46-42)41(44-38(49)47(4)5,30(2)52-26-32-18-11-7-12-19-32)39(3,53-27-33-20-13-8-14-21-33)40(36,50)28-51-25-31-16-9-6-10-17-31/h6-24,30,36-37,43,50H,25-28H2,1-5H3,(H,44,49)/t30-,36-,37-,39-,40+,41-/m0/s1
InChIKeyDBKXWKVDWMEUSS-ABTISURTSA-N
XLogP6.90
TPSA158.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.87
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-[(1R,2R,3S,4S,5S)-4-(3-acetylanilino)-5-amino-2,3-dihydroxy-1-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-2-methylcyclopentyl]-1,1-dimethylurea
CID 56652064
3-[(1R,2R,3S,4S,5S)-4-(3-acetylanilino)-5-amino-2,3-dihydroxy-1-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-2-methylcyclopentyl]-1,1-diethylurea
CID 71584447
N-[(1R,2R,3S,4S,5S)-4-(3-acetylanilino)-5-amino-2,3-dihydroxy-1-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-2-methylcyclopentyl]piperidine-1-carboxamide
CID 71584449
N-[(1R,2R,3S,4S,5S)-4-(3-acetylanilino)-5-amino-2,3-dihydroxy-1-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-2-methylcyclopentyl]morpholine-4-carboxamide
CID 71584450
3-[(1S,2R,3S,4S,5S)-4-(3-acetylanilino)-5-amino-1-ethyl-2,3-dihydroxy-3-(hydroxymethyl)-2-methylcyclopentyl]-1,1-dimethylurea
CID 57337413
3-[4-(3-Acetylanilino)-5-amino-2,3-dihydroxy-1-(1-hydroxyethyl)-3-(hydroxymethyl)-2-methylcyclopentyl]-1,1-dimethylurea
CID 76387072
Benzyl ((1S,2R,3R,4S,5S)-5-((3-acetylphenyl)amino)-2-((S)-1-((tert-butyldimethylsilyl)oxy)ethyl)-4-(((tert-butyldiphenylsilyl)oxy)methyl)-2-(3,3-dimethylureido)-3,4-dihydroxy-3-methylcyclopentyl)carbamate
CID 102526942
benzyl N-[(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-2-(dimethylcarbamoylamino)-3,4-dihydroxy-2-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-3-methylcyclopentyl]carbamate
CID 102526943
((1S,2R,3R,4S,5S)-5-((3-acetylphenyl)amino)-4-(((benzyloxy)carbonyl)amino)-3-(3,3-dimethylureido)-1,2-dihydroxy-3-((S)-1-hydroxyethyl)-2-methylcyclopentyl)methyl-2-hydroxy-6-methylbenzoate
CID 102526944
[(1S,2R,3R,4S,5S)-4-amino-3-(dimethylcarbamoylamino)-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-5-(naphthalen-2-ylamino)-2-propan-2-ylcyclopentyl]methyl benzoate
CID 118520188
[(1S,2R,3R,4S,5S)-4-amino-3-(diethylcarbamoylamino)-1,2-dihydroxy-5-(naphthalen-2-ylamino)-3-[(1S)-1-phenylmethoxyethyl]-2-propan-2-ylcyclopentyl]methyl benzoate
CID 118520190
benzyl N-[(1S,2R,3R,4R,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(dimethylcarbamoylamino)-4-ethyl-3,4-dihydroxy-3-methylcyclopentyl]carbamate
CID 160477968

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,3S,4S,5S)-4-(3-acetylanilino)-5-azido-3-hydroxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)cyclopentyl]-1,1-dimethylurea?
The IUPAC name of 3-[(1R,2R,3S,4S,5S)-4-(3-acetylanilino)-5-azido-3-hydroxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)cyclopentyl]-1,1-dimethylurea (CID 71511946) is 3-[(1R,2R,3S,4S,5S)-4-(3-acetylanilino)-5-azido-3-hydroxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)cyclopentyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(1R,2R,3S,4S,5S)-4-(3-acetylanilino)-5-azido-3-hydroxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)cyclopentyl]-1,1-dimethylurea?
The canonical SMILES for 3-[(1R,2R,3S,4S,5S)-4-(3-acetylanilino)-5-azido-3-hydroxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)cyclopentyl]-1,1-dimethylurea is CC(=O)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@](NC(=O)N(C)C)([C@H](C)OCc3ccccc3)[C@@](C)(OCc3ccccc3)[C@@]2(O)COCc2ccccc2)c1.
What is the InChIKey of 3-[(1R,2R,3S,4S,5S)-4-(3-acetylanilino)-5-azido-3-hydroxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)cyclopentyl]-1,1-dimethylurea?
The InChIKey is DBKXWKVDWMEUSS-ABTISURTSA-N. The full InChI is InChI=1S/C41H48N6O6/c1-29(48)34-22-15-23-35(24-34)43-36-37(45-46-42)41(44-38(49)47(4)5,30(2)52-26-32-18-11-7-12-19-32)39(3,53-27-33-20-13-8-14-21-33)40(36,50)28-51-25-31-16-9-6-10-17-31/h6-24,30,36-37,43,50H,25-28H2,1-5H3,(H,44,49)/t30-,36-,37-,39-,40+,41-/m0/s1.
What are the key properties of 3-[(1R,2R,3S,4S,5S)-4-(3-acetylanilino)-5-azido-3-hydroxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)cyclopentyl]-1,1-dimethylurea?
3-[(1R,2R,3S,4S,5S)-4-(3-acetylanilino)-5-azido-3-hydroxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)cyclopentyl]-1,1-dimethylurea has a molecular weight of 720.87 g/mol, XLogP of 6.90, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,3S,4S,5S)-4-(3-acetylanilino)-5-azido-3-hydroxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)cyclopentyl]-1,1-dimethylurea is sourced from PubChem (CID 71511946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).