(3S,5R)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-2-azaspiro[4.6]undecane-3-carboxylic acid

C32H55N3O6 — CID 135227221

IUPAC(3S,5R)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-2-azaspiro[4.6]undecane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@]2(CCCCCC2(C)C)C[C@H]1C(=O)O)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C32H55N3O6/c1-29(2,3)24(34-25(36)23(21-15-11-9-12-16-21)33-28(40)41-30(4,5)6)26(37)35-20-32(19-22(35)27(38)39)18-14-10-13-17-31(32,7)8/h21-24H,9-20H2,1-8H3,(H,33,40)(H,34,36)(H,38,39)/t22-,23-,24+,32-/m0/s1
InChIKeyRZPZPKLFECIPMV-JTBGFZTISA-N
MW577.81 g/mol
LogP5.65
Rot. Bonds6

About (3S,5R)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-2-azaspiro[4.6]undecane-3-carboxylic acid

(3S,5R)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-2-azaspiro[4.6]undecane-3-carboxylic acid (PubChem CID 135227221) has the molecular formula C32H55N3O6 and a molecular weight of 577.81 g/mol. Its IUPAC name is (3S,5R)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-2-azaspiro[4.6]undecane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-2-azaspiro[4.6]undecane-3-carboxylic acid
PubChem CID135227221
Molecular FormulaC32H55N3O6
Molecular Weight577.81 g/mol
Exact Mass577.41
IUPAC Name(3S,5R)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-2-azaspiro[4.6]undecane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@]2(CCCCCC2(C)C)C[C@H]1C(=O)O)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C32H55N3O6/c1-29(2,3)24(34-25(36)23(21-15-11-9-12-16-21)33-28(40)41-30(4,5)6)26(37)35-20-32(19-22(35)27(38)39)18-14-10-13-17-31(32,7)8/h21-24H,9-20H2,1-8H3,(H,33,40)(H,34,36)(H,38,39)/t22-,23-,24+,32-/m0/s1
InChIKeyRZPZPKLFECIPMV-JTBGFZTISA-N
XLogP5.65
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.81
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,5R)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-2-azaspiro[4.6]undecane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-2-azaspiro[4.6]undecane-3-carboxylic acid?
The IUPAC name of (3S,5R)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-2-azaspiro[4.6]undecane-3-carboxylic acid (CID 135227221) is (3S,5R)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-2-azaspiro[4.6]undecane-3-carboxylic acid.
What is the SMILES notation for (3S,5R)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-2-azaspiro[4.6]undecane-3-carboxylic acid?
The canonical SMILES for (3S,5R)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-2-azaspiro[4.6]undecane-3-carboxylic acid is CC(C)(C)OC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@]2(CCCCCC2(C)C)C[C@H]1C(=O)O)C(C)(C)C)C1CCCCC1.
What is the InChIKey of (3S,5R)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-2-azaspiro[4.6]undecane-3-carboxylic acid?
The InChIKey is RZPZPKLFECIPMV-JTBGFZTISA-N. The full InChI is InChI=1S/C32H55N3O6/c1-29(2,3)24(34-25(36)23(21-15-11-9-12-16-21)33-28(40)41-30(4,5)6)26(37)35-20-32(19-22(35)27(38)39)18-14-10-13-17-31(32,7)8/h21-24H,9-20H2,1-8H3,(H,33,40)(H,34,36)(H,38,39)/t22-,23-,24+,32-/m0/s1.
What are the key properties of (3S,5R)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-2-azaspiro[4.6]undecane-3-carboxylic acid?
(3S,5R)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-2-azaspiro[4.6]undecane-3-carboxylic acid has a molecular weight of 577.81 g/mol, XLogP of 5.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-2-azaspiro[4.6]undecane-3-carboxylic acid is sourced from PubChem (CID 135227221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).