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

C27H44N4O7 — CID 170166397

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-(2-oxopyrrolidin-1-yl)propanoate
SMILESCOC(=O)C(CN1CCCC1=O)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
InChIInChI=1S/C27H44N4O7/c1-25(2,3)20(29-24(36)38-26(4,5)6)22(34)31-13-15-18(27(15,7)8)19(31)21(33)28-16(23(35)37-9)14-30-12-10-11-17(30)32/h15-16,18-20H,10-14H2,1-9H3,(H,28,33)(H,29,36)/t15-,16?,18-,19-,20?/m0/s1
InChIKeyXURJMNLBFKCAQH-UPUFHTAOSA-N
MW536.67 g/mol
LogP1.69
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-(2-oxopyrrolidin-1-yl)propanoate

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 (PubChem CID 170166397) has the molecular formula C27H44N4O7 and a molecular weight of 536.67 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-(2-oxopyrrolidin-1-yl)propanoate.

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-(2-oxopyrrolidin-1-yl)propanoate
PubChem CID170166397
Molecular FormulaC27H44N4O7
Molecular Weight536.67 g/mol
Exact Mass536.32
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-(2-oxopyrrolidin-1-yl)propanoate
SMILESCOC(=O)C(CN1CCCC1=O)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
InChIInChI=1S/C27H44N4O7/c1-25(2,3)20(29-24(36)38-26(4,5)6)22(34)31-13-15-18(27(15,7)8)19(31)21(33)28-16(23(35)37-9)14-30-12-10-11-17(30)32/h15-16,18-20H,10-14H2,1-9H3,(H,28,33)(H,29,36)/t15-,16?,18-,19-,20?/m0/s1
InChIKeyXURJMNLBFKCAQH-UPUFHTAOSA-N
XLogP1.69
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 51.69
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-(2-oxopyrrolidin-1-yl)propanoate with MolForge

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Related Compounds

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
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
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 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
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
3-[[(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]-2-oxopentanoic acid
CID 59115357
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 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
tert-butyl N-[1-[2-[[1-(dimethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017545
4-cyclopropyl-3-[[(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]-2-oxobutanoic acid
CID 58807835
4-cyclopropyl-3-[[(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]-2-oxobutanoic acid
CID 58908992

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-(2-oxopyrrolidin-1-yl)propanoate?
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-(2-oxopyrrolidin-1-yl)propanoate (CID 170166397) 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-(2-oxopyrrolidin-1-yl)propanoate.
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-(2-oxopyrrolidin-1-yl)propanoate?
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-(2-oxopyrrolidin-1-yl)propanoate is COC(=O)C(CN1CCCC1=O)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.
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-(2-oxopyrrolidin-1-yl)propanoate?
The InChIKey is XURJMNLBFKCAQH-UPUFHTAOSA-N. The full InChI is InChI=1S/C27H44N4O7/c1-25(2,3)20(29-24(36)38-26(4,5)6)22(34)31-13-15-18(27(15,7)8)19(31)21(33)28-16(23(35)37-9)14-30-12-10-11-17(30)32/h15-16,18-20H,10-14H2,1-9H3,(H,28,33)(H,29,36)/t15-,16?,18-,19-,20?/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-(2-oxopyrrolidin-1-yl)propanoate?
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 has a molecular weight of 536.67 g/mol, XLogP of 1.69, 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-(2-oxopyrrolidin-1-yl)propanoate is sourced from PubChem (CID 170166397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).