tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C56H87N5O14S — CID 161408293

IUPACtert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(CCC1(C)OCCO1)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1cccc([N+](=O)[O-])c1.CC(C)(CCC1(C)OCCO1)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H45N3O9S.C25H42N2O5/c1-29(2,3)43-28(36)32-26(19-23-11-8-7-9-12-23)27(35)21-33(22-30(4,5)15-16-31(6)41-17-18-42-31)44(39,40)25-14-10-13-24(20-25)34(37)38;1-23(2,3)32-22(29)27-20(16-19-10-8-7-9-11-19)21(28)17-26-18-24(4,5)12-13-25(6)30-14-15-31-25/h7-14,20,26-27,35H,15-19,21-22H2,1-6H3,(H,32,36);7-11,20-21,26,28H,12-18H2,1-6H3,(H,27,29)/t26-,27+;20-,21+/m00/s1
InChIKeyVVDFXHKVTRUVMC-WIULMICSSA-N
MW1086.40 g/mol
LogP8.29
Rot. Bonds25

About tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 161408293) has the molecular formula C56H87N5O14S and a molecular weight of 1086.40 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID161408293
Molecular FormulaC56H87N5O14S
Molecular Weight1086.40 g/mol
Exact Mass1085.60
IUPAC Nametert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(CCC1(C)OCCO1)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1cccc([N+](=O)[O-])c1.CC(C)(CCC1(C)OCCO1)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H45N3O9S.C25H42N2O5/c1-29(2,3)43-28(36)32-26(19-23-11-8-7-9-12-23)27(35)21-33(22-30(4,5)15-16-31(6)41-17-18-42-31)44(39,40)25-14-10-13-24(20-25)34(37)38;1-23(2,3)32-22(29)27-20(16-19-10-8-7-9-11-19)21(28)17-26-18-24(4,5)12-13-25(6)30-14-15-31-25/h7-14,20,26-27,35H,15-19,21-22H2,1-6H3,(H,32,36);7-11,20-21,26,28H,12-18H2,1-6H3,(H,27,29)/t26-,27+;20-,21+/m00/s1
InChIKeyVVDFXHKVTRUVMC-WIULMICSSA-N
XLogP8.29
TPSA246.59 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.40
LogP ≤ 58.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 101151477
tert-butyl N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67092115
tert-butyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 59973781
tert-butyl N-[(3R)-3-hydroxy-4-[[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 142012092
tert-butyl N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-chloro-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67092321
tert-butyl N-[3-hydroxy-4-[4-(2-methyl-1,3-dioxolan-2-yl)butylamino]-1-phenylbutan-2-yl]carbamate
CID 22996340
tert-butyl N-[(2S)-3-hydroxy-4-[2-methoxyethyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 58492224
tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 21356827
tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 20706750
tert-butyl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59093395
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide
CID 159417509
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-nitrophenyl)methylamino]-1-phenylbutan-2-yl]carbamate
CID 91581123

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 161408293) is tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(CCC1(C)OCCO1)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1cccc([N+](=O)[O-])c1.CC(C)(CCC1(C)OCCO1)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is VVDFXHKVTRUVMC-WIULMICSSA-N. The full InChI is InChI=1S/C31H45N3O9S.C25H42N2O5/c1-29(2,3)43-28(36)32-26(19-23-11-8-7-9-12-23)27(35)21-33(22-30(4,5)15-16-31(6)41-17-18-42-31)44(39,40)25-14-10-13-24(20-25)34(37)38;1-23(2,3)32-22(29)27-20(16-19-10-8-7-9-11-19)21(28)17-26-18-24(4,5)12-13-25(6)30-14-15-31-25/h7-14,20,26-27,35H,15-19,21-22H2,1-6H3,(H,32,36);7-11,20-21,26,28H,12-18H2,1-6H3,(H,27,29)/t26-,27+;20-,21+/m00/s1.
What are the key properties of tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 1086.40 g/mol, XLogP of 8.29, 25 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2,2-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 161408293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).