methyl 6-amino-2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]hexanoate;methyl 2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6-[(4-nitrophenoxy)carbonylamino]hexanoate

C57H91N9O18 — CID 158617981

IUPACmethyl 6-amino-2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]hexanoate;methyl 2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6-[(4-nitrophenoxy)carbonylamino]hexanoate
SMILESCOC(=O)C(CCCCN)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@H](CCCO)NC(=O)OC(C)(C)C)C2(C)C.COC(=O)C(CCCCNC(=O)Oc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@H](CCCO)NC(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C32H47N5O11.C25H44N4O7/c1-31(2,3)48-30(43)35-22(11-9-17-38)27(40)36-18-21-24(32(21,4)5)25(36)26(39)34-23(28(41)46-6)10-7-8-16-33-29(42)47-20-14-12-19(13-15-20)37(44)45;1-24(2,3)36-23(34)28-16(11-9-13-30)21(32)29-14-15-18(25(15,4)5)19(29)20(31)27-17(22(33)35-6)10-7-8-12-26/h12-15,21-25,38H,7-11,16-18H2,1-6H3,(H,33,42)(H,34,39)(H,35,43);15-19,30H,7-14,26H2,1-6H3,(H,27,31)(H,28,34)/t21?,22-,23?,24-,25-;15?,16-,17?,18-,19-/m00/s1
InChIKeyHXQAMAAGOFRSDJ-JEZSXRRKSA-N
MW1190.40 g/mol
LogP3.58
Rot. Bonds27

About methyl 6-amino-2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]hexanoate;methyl 2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6-[(4-nitrophenoxy)carbonylamino]hexanoate

methyl 6-amino-2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]hexanoate;methyl 2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6-[(4-nitrophenoxy)carbonylamino]hexanoate (PubChem CID 158617981) has the molecular formula C57H91N9O18 and a molecular weight of 1190.40 g/mol. Its IUPAC name is methyl 6-amino-2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]hexanoate;methyl 2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6-[(4-nitrophenoxy)carbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-amino-2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]hexanoate;methyl 2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6-[(4-nitrophenoxy)carbonylamino]hexanoate
PubChem CID158617981
Molecular FormulaC57H91N9O18
Molecular Weight1190.40 g/mol
Exact Mass1189.65
IUPAC Namemethyl 6-amino-2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]hexanoate;methyl 2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6-[(4-nitrophenoxy)carbonylamino]hexanoate
SMILESCOC(=O)C(CCCCN)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@H](CCCO)NC(=O)OC(C)(C)C)C2(C)C.COC(=O)C(CCCCNC(=O)Oc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@H](CCCO)NC(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C32H47N5O11.C25H44N4O7/c1-31(2,3)48-30(43)35-22(11-9-17-38)27(40)36-18-21-24(32(21,4)5)25(36)26(39)34-23(28(41)46-6)10-7-8-16-33-29(42)47-20-14-12-19(13-15-20)37(44)45;1-24(2,3)36-23(34)28-16(11-9-13-30)21(32)29-14-15-18(25(15,4)5)19(29)20(31)27-17(22(33)35-6)10-7-8-12-26/h12-15,21-25,38H,7-11,16-18H2,1-6H3,(H,33,42)(H,34,39)(H,35,43);15-19,30H,7-14,26H2,1-6H3,(H,27,31)(H,28,34)/t21?,22-,23?,24-,25-;15?,16-,17?,18-,19-/m00/s1
InChIKeyHXQAMAAGOFRSDJ-JEZSXRRKSA-N
XLogP3.58
TPSA376.03 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001190.40
LogP ≤ 53.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 methyl 6-amino-2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]hexanoate;methyl 2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6-[(4-nitrophenoxy)carbonylamino]hexanoate with MolForge

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Related Compounds

4-nitrooxybutyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-nitrophenoxy)carbonylamino]hexanoate
CID 86651439
methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-(4-nitrophenoxy)-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 158093219
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)carbonyloxypropanoate
CID 90193200
(4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58799725
(4-nitrophenyl) (2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 56678909
(4-nitrophenyl) N-(6-amino-5-methyl-6-oxohexyl)carbamate
CID 58165148
methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoate
CID 101379021
methyl 6,6-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 76581487
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 15159712
methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-(6,6-dimethyl-2-oxopiperidin-3-yl)propanoate
CID 167482095
(4-nitrophenyl) N-[(2S)-6-benzamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 100940890
butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrooxy-2-[(4-nitrophenoxy)carbonylamino]hexanoate
CID 87522548

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]hexanoate;methyl 2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6-[(4-nitrophenoxy)carbonylamino]hexanoate?
The IUPAC name of methyl 6-amino-2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]hexanoate;methyl 2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6-[(4-nitrophenoxy)carbonylamino]hexanoate (CID 158617981) is methyl 6-amino-2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]hexanoate;methyl 2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6-[(4-nitrophenoxy)carbonylamino]hexanoate.
What is the SMILES notation for methyl 6-amino-2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]hexanoate;methyl 2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6-[(4-nitrophenoxy)carbonylamino]hexanoate?
The canonical SMILES for methyl 6-amino-2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]hexanoate;methyl 2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6-[(4-nitrophenoxy)carbonylamino]hexanoate is COC(=O)C(CCCCN)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@H](CCCO)NC(=O)OC(C)(C)C)C2(C)C.COC(=O)C(CCCCNC(=O)Oc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@H](CCCO)NC(=O)OC(C)(C)C)C2(C)C.
What is the InChIKey of methyl 6-amino-2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]hexanoate;methyl 2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6-[(4-nitrophenoxy)carbonylamino]hexanoate?
The InChIKey is HXQAMAAGOFRSDJ-JEZSXRRKSA-N. The full InChI is InChI=1S/C32H47N5O11.C25H44N4O7/c1-31(2,3)48-30(43)35-22(11-9-17-38)27(40)36-18-21-24(32(21,4)5)25(36)26(39)34-23(28(41)46-6)10-7-8-16-33-29(42)47-20-14-12-19(13-15-20)37(44)45;1-24(2,3)36-23(34)28-16(11-9-13-30)21(32)29-14-15-18(25(15,4)5)19(29)20(31)27-17(22(33)35-6)10-7-8-12-26/h12-15,21-25,38H,7-11,16-18H2,1-6H3,(H,33,42)(H,34,39)(H,35,43);15-19,30H,7-14,26H2,1-6H3,(H,27,31)(H,28,34)/t21?,22-,23?,24-,25-;15?,16-,17?,18-,19-/m00/s1.
What are the key properties of methyl 6-amino-2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]hexanoate;methyl 2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6-[(4-nitrophenoxy)carbonylamino]hexanoate?
methyl 6-amino-2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]hexanoate;methyl 2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6-[(4-nitrophenoxy)carbonylamino]hexanoate has a molecular weight of 1190.40 g/mol, XLogP of 3.58, 27 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]hexanoate;methyl 2-[[(1R,2S)-3-[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6-[(4-nitrophenoxy)carbonylamino]hexanoate is sourced from PubChem (CID 158617981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).