[(5R)-3-cyclopropyl-2,5-bis(hydroxymethyl)cyclopentyl] N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C39H49N5O7 — CID 129190062

IUPAC[(5R)-3-cyclopropyl-2,5-bis(hydroxymethyl)cyclopentyl] N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)Nc1nc2cc(C(=O)NN(Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC3C(CO)C(C4CC4)C[C@@H]3CO)ccc2o1
InChIInChI=1S/C39H49N5O7/c1-24(2)40-38-41-33-19-28(15-16-35(33)50-38)37(48)43-44(20-26-11-7-4-8-12-26)21-34(47)32(17-25-9-5-3-6-10-25)42-39(49)51-36-29(22-45)18-30(27-13-14-27)31(36)23-46/h3-12,15-16,19,24,27,29-32,34,36,45-47H,13-14,17-18,20-23H2,1-2H3,(H,40,41)(H,42,49)(H,43,48)/t29-,30?,31?,32+,34-,36?/m1/s1
InChIKeyVIKDJCKNSALJNL-JQHOYKEGSA-N
MW699.85 g/mol
LogP4.51
Rot. Bonds16

About [(5R)-3-cyclopropyl-2,5-bis(hydroxymethyl)cyclopentyl] N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(5R)-3-cyclopropyl-2,5-bis(hydroxymethyl)cyclopentyl] N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 129190062) has the molecular formula C39H49N5O7 and a molecular weight of 699.85 g/mol. Its IUPAC name is [(5R)-3-cyclopropyl-2,5-bis(hydroxymethyl)cyclopentyl] N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name[(5R)-3-cyclopropyl-2,5-bis(hydroxymethyl)cyclopentyl] N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID129190062
Molecular FormulaC39H49N5O7
Molecular Weight699.85 g/mol
Exact Mass699.36
IUPAC Name[(5R)-3-cyclopropyl-2,5-bis(hydroxymethyl)cyclopentyl] N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)Nc1nc2cc(C(=O)NN(Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC3C(CO)C(C4CC4)C[C@@H]3CO)ccc2o1
InChIInChI=1S/C39H49N5O7/c1-24(2)40-38-41-33-19-28(15-16-35(33)50-38)37(48)43-44(20-26-11-7-4-8-12-26)21-34(47)32(17-25-9-5-3-6-10-25)42-39(49)51-36-29(22-45)18-30(27-13-14-27)31(36)23-46/h3-12,15-16,19,24,27,29-32,34,36,45-47H,13-14,17-18,20-23H2,1-2H3,(H,40,41)(H,42,49)(H,43,48)/t29-,30?,31?,32+,34-,36?/m1/s1
InChIKeyVIKDJCKNSALJNL-JQHOYKEGSA-N
XLogP4.51
TPSA169.42 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.85
LogP ≤ 54.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(5R)-3-cyclopropyl-2,5-bis(hydroxymethyl)cyclopentyl] N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate with MolForge

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Related Compounds

2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 126734209
[5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-4-yl] N-[(2S,3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 118521059
methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59305747
methyl N-[(2S)-1-[2-benzyl-2-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(7S)-7-methyl-2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl]oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 126734257
[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[benzyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 138631497
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 10813492
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(5,5-dimethyl-2-oxo-1,3-oxazolidine-4-carbonyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 25033340
benzyl N-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methoxyphenyl)butyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate
CID 59305775
methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methylphenyl)butyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70888479
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-3-hydroxy-4-[(iodoamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate
CID 118983588
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(2-acetamido-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59305707
ethyl N-[6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzoxazol-2-yl]carbamate
CID 69346665

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-cyclopropyl-2,5-bis(hydroxymethyl)cyclopentyl] N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of [(5R)-3-cyclopropyl-2,5-bis(hydroxymethyl)cyclopentyl] N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 129190062) is [(5R)-3-cyclopropyl-2,5-bis(hydroxymethyl)cyclopentyl] N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for [(5R)-3-cyclopropyl-2,5-bis(hydroxymethyl)cyclopentyl] N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for [(5R)-3-cyclopropyl-2,5-bis(hydroxymethyl)cyclopentyl] N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)Nc1nc2cc(C(=O)NN(Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC3C(CO)C(C4CC4)C[C@@H]3CO)ccc2o1.
What is the InChIKey of [(5R)-3-cyclopropyl-2,5-bis(hydroxymethyl)cyclopentyl] N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is VIKDJCKNSALJNL-JQHOYKEGSA-N. The full InChI is InChI=1S/C39H49N5O7/c1-24(2)40-38-41-33-19-28(15-16-35(33)50-38)37(48)43-44(20-26-11-7-4-8-12-26)21-34(47)32(17-25-9-5-3-6-10-25)42-39(49)51-36-29(22-45)18-30(27-13-14-27)31(36)23-46/h3-12,15-16,19,24,27,29-32,34,36,45-47H,13-14,17-18,20-23H2,1-2H3,(H,40,41)(H,42,49)(H,43,48)/t29-,30?,31?,32+,34-,36?/m1/s1.
What are the key properties of [(5R)-3-cyclopropyl-2,5-bis(hydroxymethyl)cyclopentyl] N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
[(5R)-3-cyclopropyl-2,5-bis(hydroxymethyl)cyclopentyl] N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 699.85 g/mol, XLogP of 4.51, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-cyclopropyl-2,5-bis(hydroxymethyl)cyclopentyl] N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 129190062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).