methyl 2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-pyridin-2-ylbutanoate

C29H44N4O6 — CID 170164889

IUPACmethyl 2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-pyridin-2-ylbutanoate
SMILESCOC(=O)C(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(C)c1ccccn1
InChIInChI=1S/C29H44N4O6/c1-16(18-13-11-12-14-30-18)20(25(36)38-10)31-23(34)21-19-17(29(19,8)9)15-33(21)24(35)22(27(2,3)4)32-26(37)39-28(5,6)7/h11-14,16-17,19-22H,15H2,1-10H3,(H,31,34)(H,32,37)/t16?,17-,19-,20?,21-,22?/m0/s1
InChIKeyCBYOROOHZISTFF-IDMMHQPZSA-N
MW544.69 g/mol
LogP3.27
Rot. Bonds7

About methyl 2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-pyridin-2-ylbutanoate

methyl 2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-pyridin-2-ylbutanoate (PubChem CID 170164889) has the molecular formula C29H44N4O6 and a molecular weight of 544.69 g/mol. Its IUPAC name is methyl 2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-pyridin-2-ylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-pyridin-2-ylbutanoate
PubChem CID170164889
Molecular FormulaC29H44N4O6
Molecular Weight544.69 g/mol
Exact Mass544.33
IUPAC Namemethyl 2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-pyridin-2-ylbutanoate
SMILESCOC(=O)C(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(C)c1ccccn1
InChIInChI=1S/C29H44N4O6/c1-16(18-13-11-12-14-30-18)20(25(36)38-10)31-23(34)21-19-17(29(19,8)9)15-33(21)24(35)22(27(2,3)4)32-26(37)39-28(5,6)7/h11-14,16-17,19-22H,15H2,1-10H3,(H,31,34)(H,32,37)/t16?,17-,19-,20?,21-,22?/m0/s1
InChIKeyCBYOROOHZISTFF-IDMMHQPZSA-N
XLogP3.27
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.69
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-pyridin-2-ylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[(1R,5S)-2-[(1-amino-4,4-dimethyl-1,2-dioxopentan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23647805
benzyl (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-carboxylate
CID 168917370
3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 21016453
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[cyano(1,2-oxazol-3-yl)methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 175899592
tert-butyl N-[1-[(1R,2S,5S)-2-[[cyano(phthalazin-1-yl)methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170167375
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-methoxy-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 58606202
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-amino-1-methoxy-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 59115431
tert-butyl N-[(2S)-1-[(1R)-2-[(4-amino-1-cyclopropyl-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 58818635
methyl 3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoate
CID 58605232
methyl 2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate
CID 170166397
methyl 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-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)propanoate
CID 169193463
methyl 4-cyclopropyl-3-[[(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]-2-oxobutanoate
CID 58908841

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-pyridin-2-ylbutanoate?
The IUPAC name of methyl 2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-pyridin-2-ylbutanoate (CID 170164889) is methyl 2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-pyridin-2-ylbutanoate.
What is the SMILES notation for methyl 2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-pyridin-2-ylbutanoate?
The canonical SMILES for methyl 2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-pyridin-2-ylbutanoate is COC(=O)C(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(C)c1ccccn1.
What is the InChIKey of methyl 2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-pyridin-2-ylbutanoate?
The InChIKey is CBYOROOHZISTFF-IDMMHQPZSA-N. The full InChI is InChI=1S/C29H44N4O6/c1-16(18-13-11-12-14-30-18)20(25(36)38-10)31-23(34)21-19-17(29(19,8)9)15-33(21)24(35)22(27(2,3)4)32-26(37)39-28(5,6)7/h11-14,16-17,19-22H,15H2,1-10H3,(H,31,34)(H,32,37)/t16?,17-,19-,20?,21-,22?/m0/s1.
What are the key properties of methyl 2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-pyridin-2-ylbutanoate?
methyl 2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-pyridin-2-ylbutanoate has a molecular weight of 544.69 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-pyridin-2-ylbutanoate is sourced from PubChem (CID 170164889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).