[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-methylpropyl-(4-nitrophenoxy)amino]-4-phenylbutan-2-yl] [(3S)-oxolan-3-yl] carbonate

C30H41N3O9 — CID 59326263

IUPAC[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-methylpropyl-(4-nitrophenoxy)amino]-4-phenylbutan-2-yl] [(3S)-oxolan-3-yl] carbonate
SMILESCC(C)CN(C[C@@H](OC(=O)O[C@H]1CCOC1)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H41N3O9/c1-21(2)18-32(42-24-13-11-23(12-14-24)33(36)37)19-27(40-29(35)39-25-15-16-38-20-25)26(17-22-9-7-6-8-10-22)31-28(34)41-30(3,4)5/h6-14,21,25-27H,15-20H2,1-5H3,(H,31,34)/t25-,26-,27+/m0/s1
InChIKeyFDFAHCTXPABIQE-GMQQYTKMSA-N
MW587.67 g/mol
LogP5.29
Rot. Bonds13

About [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-methylpropyl-(4-nitrophenoxy)amino]-4-phenylbutan-2-yl] [(3S)-oxolan-3-yl] carbonate

[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-methylpropyl-(4-nitrophenoxy)amino]-4-phenylbutan-2-yl] [(3S)-oxolan-3-yl] carbonate (PubChem CID 59326263) has the molecular formula C30H41N3O9 and a molecular weight of 587.67 g/mol. Its IUPAC name is [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-methylpropyl-(4-nitrophenoxy)amino]-4-phenylbutan-2-yl] [(3S)-oxolan-3-yl] carbonate.

Molecular Properties

Compound Name[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-methylpropyl-(4-nitrophenoxy)amino]-4-phenylbutan-2-yl] [(3S)-oxolan-3-yl] carbonate
PubChem CID59326263
Molecular FormulaC30H41N3O9
Molecular Weight587.67 g/mol
Exact Mass587.28
IUPAC Name[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-methylpropyl-(4-nitrophenoxy)amino]-4-phenylbutan-2-yl] [(3S)-oxolan-3-yl] carbonate
SMILESCC(C)CN(C[C@@H](OC(=O)O[C@H]1CCOC1)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H41N3O9/c1-21(2)18-32(42-24-13-11-23(12-14-24)33(36)37)19-27(40-29(35)39-25-15-16-38-20-25)26(17-22-9-7-6-8-10-22)31-28(34)41-30(3,4)5/h6-14,21,25-27H,15-20H2,1-5H3,(H,31,34)/t25-,26-,27+/m0/s1
InChIKeyFDFAHCTXPABIQE-GMQQYTKMSA-N
XLogP5.29
TPSA138.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.67
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-methylpropyl-(4-nitrophenoxy)amino]-4-phenylbutan-2-yl] [(3S)-oxolan-3-yl] carbonate with MolForge

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Related Compounds

[1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutan-2-yl] 2-propoxyacetate
CID 20582852
hydroxy-[(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl]oxy-oxophosphanium
CID 159802881
[(2R,3S)-3-amino-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-4-phenylbutan-2-yl] dihydrogen phosphate;tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;(4-nitrophenyl) oxolan-3-yl carbonate;[(3R)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate;[(3R)-oxolan-3-yl] N-[(2S,3R)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate;hydrochloride
CID 158199626
[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2,3,5,6-tetradeuterio-4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 46703664
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl phosphanyliminophosphanyl carbonate;tert-butyl N-[3-hydroxy-4-[(4-nitrophenyl)methyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate
CID 90822348
[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-1-(4-iodophenyl)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate
CID 56836975
[(3S)-oxolan-3-yl] N-[4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;phosphoric acid
CID 142035270
[(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 5-[(1S,4R)-2,3,4,6-tetraacetyloxy-1-hydroxy-5-methylhexoxy]pentanoate
CID 89150242
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 121312254
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-nitrophenyl)methylamino]-1-phenylbutan-2-yl]carbamate
CID 91581123
oxolan-3-yl N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphorosooxybutan-2-yl]carbamate
CID 90908526
[(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868220

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-methylpropyl-(4-nitrophenoxy)amino]-4-phenylbutan-2-yl] [(3S)-oxolan-3-yl] carbonate?
The IUPAC name of [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-methylpropyl-(4-nitrophenoxy)amino]-4-phenylbutan-2-yl] [(3S)-oxolan-3-yl] carbonate (CID 59326263) is [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-methylpropyl-(4-nitrophenoxy)amino]-4-phenylbutan-2-yl] [(3S)-oxolan-3-yl] carbonate.
What is the SMILES notation for [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-methylpropyl-(4-nitrophenoxy)amino]-4-phenylbutan-2-yl] [(3S)-oxolan-3-yl] carbonate?
The canonical SMILES for [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-methylpropyl-(4-nitrophenoxy)amino]-4-phenylbutan-2-yl] [(3S)-oxolan-3-yl] carbonate is CC(C)CN(C[C@@H](OC(=O)O[C@H]1CCOC1)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-methylpropyl-(4-nitrophenoxy)amino]-4-phenylbutan-2-yl] [(3S)-oxolan-3-yl] carbonate?
The InChIKey is FDFAHCTXPABIQE-GMQQYTKMSA-N. The full InChI is InChI=1S/C30H41N3O9/c1-21(2)18-32(42-24-13-11-23(12-14-24)33(36)37)19-27(40-29(35)39-25-15-16-38-20-25)26(17-22-9-7-6-8-10-22)31-28(34)41-30(3,4)5/h6-14,21,25-27H,15-20H2,1-5H3,(H,31,34)/t25-,26-,27+/m0/s1.
What are the key properties of [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-methylpropyl-(4-nitrophenoxy)amino]-4-phenylbutan-2-yl] [(3S)-oxolan-3-yl] carbonate?
[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-methylpropyl-(4-nitrophenoxy)amino]-4-phenylbutan-2-yl] [(3S)-oxolan-3-yl] carbonate has a molecular weight of 587.67 g/mol, XLogP of 5.29, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-methylpropyl-(4-nitrophenoxy)amino]-4-phenylbutan-2-yl] [(3S)-oxolan-3-yl] carbonate is sourced from PubChem (CID 59326263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).