(2R)-6-amino-N-(4-nitrophenyl)-2-(2-oxopropyl)hexanamide;tert-butyl N-[(5S)-5-amino-6-(4-nitroanilino)-6-oxohexyl]carbamate;tert-butyl N-[(5R)-5-[(4-nitrophenyl)carbamoyl]-7-oxooctyl]carbamate

C52H76N10O15 — CID 161324461

IUPAC(2R)-6-amino-N-(4-nitrophenyl)-2-(2-oxopropyl)hexanamide;tert-butyl N-[(5S)-5-amino-6-(4-nitroanilino)-6-oxohexyl]carbamate;tert-butyl N-[(5R)-5-[(4-nitrophenyl)carbamoyl]-7-oxooctyl]carbamate
SMILESCC(=O)CC(CCCCNC(=O)OC(C)(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1.CC(=O)C[C@@H](CCCCN)C(=O)Nc1ccc([N+](=O)[O-])cc1.CC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H29N3O6.C17H26N4O5.C15H21N3O4/c1-14(24)13-15(7-5-6-12-21-19(26)29-20(2,3)4)18(25)22-16-8-10-17(11-9-16)23(27)28;1-17(2,3)26-16(23)19-11-5-4-6-14(18)15(22)20-12-7-9-13(10-8-12)21(24)25;1-11(19)10-12(4-2-3-9-16)15(20)17-13-5-7-14(8-6-13)18(21)22/h8-11,15H,5-7,12-13H2,1-4H3,(H,21,26)(H,22,25);7-10,14H,4-6,11,18H2,1-3H3,(H,19,23)(H,20,22);5-8,12H,2-4,9-10,16H2,1H3,(H,17,20)/t;14-;12-/m.01/s1
InChIKeyVKOUDGNVZRLHAL-NLFXHKKZSA-N
MW1081.23 g/mol
LogP8.64
Rot. Bonds27

About (2R)-6-amino-N-(4-nitrophenyl)-2-(2-oxopropyl)hexanamide;tert-butyl N-[(5S)-5-amino-6-(4-nitroanilino)-6-oxohexyl]carbamate;tert-butyl N-[(5R)-5-[(4-nitrophenyl)carbamoyl]-7-oxooctyl]carbamate

(2R)-6-amino-N-(4-nitrophenyl)-2-(2-oxopropyl)hexanamide;tert-butyl N-[(5S)-5-amino-6-(4-nitroanilino)-6-oxohexyl]carbamate;tert-butyl N-[(5R)-5-[(4-nitrophenyl)carbamoyl]-7-oxooctyl]carbamate (PubChem CID 161324461) has the molecular formula C52H76N10O15 and a molecular weight of 1081.23 g/mol. Its IUPAC name is (2R)-6-amino-N-(4-nitrophenyl)-2-(2-oxopropyl)hexanamide;tert-butyl N-[(5S)-5-amino-6-(4-nitroanilino)-6-oxohexyl]carbamate;tert-butyl N-[(5R)-5-[(4-nitrophenyl)carbamoyl]-7-oxooctyl]carbamate.

Molecular Properties

Compound Name(2R)-6-amino-N-(4-nitrophenyl)-2-(2-oxopropyl)hexanamide;tert-butyl N-[(5S)-5-amino-6-(4-nitroanilino)-6-oxohexyl]carbamate;tert-butyl N-[(5R)-5-[(4-nitrophenyl)carbamoyl]-7-oxooctyl]carbamate
PubChem CID161324461
Molecular FormulaC52H76N10O15
Molecular Weight1081.23 g/mol
Exact Mass1080.55
IUPAC Name(2R)-6-amino-N-(4-nitrophenyl)-2-(2-oxopropyl)hexanamide;tert-butyl N-[(5S)-5-amino-6-(4-nitroanilino)-6-oxohexyl]carbamate;tert-butyl N-[(5R)-5-[(4-nitrophenyl)carbamoyl]-7-oxooctyl]carbamate
SMILESCC(=O)CC(CCCCNC(=O)OC(C)(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1.CC(=O)C[C@@H](CCCCN)C(=O)Nc1ccc([N+](=O)[O-])cc1.CC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H29N3O6.C17H26N4O5.C15H21N3O4/c1-14(24)13-15(7-5-6-12-21-19(26)29-20(2,3)4)18(25)22-16-8-10-17(11-9-16)23(27)28;1-17(2,3)26-16(23)19-11-5-4-6-14(18)15(22)20-12-7-9-13(10-8-12)21(24)25;1-11(19)10-12(4-2-3-9-16)15(20)17-13-5-7-14(8-6-13)18(21)22/h8-11,15H,5-7,12-13H2,1-4H3,(H,21,26)(H,22,25);7-10,14H,4-6,11,18H2,1-3H3,(H,19,23)(H,20,22);5-8,12H,2-4,9-10,16H2,1H3,(H,17,20)/t;14-;12-/m.01/s1
InChIKeyVKOUDGNVZRLHAL-NLFXHKKZSA-N
XLogP8.64
TPSA379.56 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001081.23
LogP ≤ 58.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2R)-6-amino-N-(4-nitrophenyl)-2-(2-oxopropyl)hexanamide;tert-butyl N-[(5S)-5-amino-6-(4-nitroanilino)-6-oxohexyl]carbamate;tert-butyl N-[(5R)-5-[(4-nitrophenyl)carbamoyl]-7-oxooctyl]carbamate with MolForge

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Related Compounds

(2R)-2,6-diamino-N-(4-nitrophenyl)hexanamide
CID 25200925
2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide
CID 58984407
(2R)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diamino-N-(4-nitrophenyl)hexanamide
CID 158153530
tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate
CID 9309121
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 15159712
tert-butyl N-[(5S)-5-amino-6-[4-(4-amino-3-methylphenyl)-2-methylanilino]-6-oxohexyl]carbamate
CID 155476618
acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 22811857
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
2-amino-N-(4-nitrophenyl)butanediamide
CID 54928056
(3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid
CID 22859396
[5-acetamido-6-(4-nitroanilino)-6-oxohexyl]carbamic acid
CID 154945026
(2R)-2-amino-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7269396

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-N-(4-nitrophenyl)-2-(2-oxopropyl)hexanamide;tert-butyl N-[(5S)-5-amino-6-(4-nitroanilino)-6-oxohexyl]carbamate;tert-butyl N-[(5R)-5-[(4-nitrophenyl)carbamoyl]-7-oxooctyl]carbamate?
The IUPAC name of (2R)-6-amino-N-(4-nitrophenyl)-2-(2-oxopropyl)hexanamide;tert-butyl N-[(5S)-5-amino-6-(4-nitroanilino)-6-oxohexyl]carbamate;tert-butyl N-[(5R)-5-[(4-nitrophenyl)carbamoyl]-7-oxooctyl]carbamate (CID 161324461) is (2R)-6-amino-N-(4-nitrophenyl)-2-(2-oxopropyl)hexanamide;tert-butyl N-[(5S)-5-amino-6-(4-nitroanilino)-6-oxohexyl]carbamate;tert-butyl N-[(5R)-5-[(4-nitrophenyl)carbamoyl]-7-oxooctyl]carbamate.
What is the SMILES notation for (2R)-6-amino-N-(4-nitrophenyl)-2-(2-oxopropyl)hexanamide;tert-butyl N-[(5S)-5-amino-6-(4-nitroanilino)-6-oxohexyl]carbamate;tert-butyl N-[(5R)-5-[(4-nitrophenyl)carbamoyl]-7-oxooctyl]carbamate?
The canonical SMILES for (2R)-6-amino-N-(4-nitrophenyl)-2-(2-oxopropyl)hexanamide;tert-butyl N-[(5S)-5-amino-6-(4-nitroanilino)-6-oxohexyl]carbamate;tert-butyl N-[(5R)-5-[(4-nitrophenyl)carbamoyl]-7-oxooctyl]carbamate is CC(=O)CC(CCCCNC(=O)OC(C)(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1.CC(=O)C[C@@H](CCCCN)C(=O)Nc1ccc([N+](=O)[O-])cc1.CC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-6-amino-N-(4-nitrophenyl)-2-(2-oxopropyl)hexanamide;tert-butyl N-[(5S)-5-amino-6-(4-nitroanilino)-6-oxohexyl]carbamate;tert-butyl N-[(5R)-5-[(4-nitrophenyl)carbamoyl]-7-oxooctyl]carbamate?
The InChIKey is VKOUDGNVZRLHAL-NLFXHKKZSA-N. The full InChI is InChI=1S/C20H29N3O6.C17H26N4O5.C15H21N3O4/c1-14(24)13-15(7-5-6-12-21-19(26)29-20(2,3)4)18(25)22-16-8-10-17(11-9-16)23(27)28;1-17(2,3)26-16(23)19-11-5-4-6-14(18)15(22)20-12-7-9-13(10-8-12)21(24)25;1-11(19)10-12(4-2-3-9-16)15(20)17-13-5-7-14(8-6-13)18(21)22/h8-11,15H,5-7,12-13H2,1-4H3,(H,21,26)(H,22,25);7-10,14H,4-6,11,18H2,1-3H3,(H,19,23)(H,20,22);5-8,12H,2-4,9-10,16H2,1H3,(H,17,20)/t;14-;12-/m.01/s1.
What are the key properties of (2R)-6-amino-N-(4-nitrophenyl)-2-(2-oxopropyl)hexanamide;tert-butyl N-[(5S)-5-amino-6-(4-nitroanilino)-6-oxohexyl]carbamate;tert-butyl N-[(5R)-5-[(4-nitrophenyl)carbamoyl]-7-oxooctyl]carbamate?
(2R)-6-amino-N-(4-nitrophenyl)-2-(2-oxopropyl)hexanamide;tert-butyl N-[(5S)-5-amino-6-(4-nitroanilino)-6-oxohexyl]carbamate;tert-butyl N-[(5R)-5-[(4-nitrophenyl)carbamoyl]-7-oxooctyl]carbamate has a molecular weight of 1081.23 g/mol, XLogP of 8.64, 27 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-N-(4-nitrophenyl)-2-(2-oxopropyl)hexanamide;tert-butyl N-[(5S)-5-amino-6-(4-nitroanilino)-6-oxohexyl]carbamate;tert-butyl N-[(5R)-5-[(4-nitrophenyl)carbamoyl]-7-oxooctyl]carbamate is sourced from PubChem (CID 161324461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).