[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl] (5R)-2-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;propane

C38H57ClN4O7 — CID 145466065

IUPAC[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl] (5R)-2-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;propane
SMILESCCC.C[C@H](OC(=O)C1C[C@@]2(CC(=O)N(c3cccc(Cl)c3)C2)CN1C(=O)C(NC(=O)CC1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1
InChIInChI=1S/C35H49ClN4O7.C3H8/c1-21(29(43)31(44)37-24-13-14-24)47-33(46)26-17-35(18-28(42)39(19-35)25-12-8-11-23(36)16-25)20-40(26)32(45)30(34(2,3)4)38-27(41)15-22-9-6-5-7-10-22;1-3-2/h8,11-12,16,21-22,24,26,29-30,43H,5-7,9-10,13-15,17-20H2,1-4H3,(H,37,44)(H,38,41);3H2,1-2H3/t21-,26?,29?,30?,35-;/m0./s1
InChIKeyUHGMKZSQDKUVEK-YCFVEZBPSA-N
MW717.35 g/mol
LogP5.15
Rot. Bonds10

About [(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl] (5R)-2-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;propane

[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl] (5R)-2-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;propane (PubChem CID 145466065) has the molecular formula C38H57ClN4O7 and a molecular weight of 717.35 g/mol. Its IUPAC name is [(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl] (5R)-2-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;propane.

Molecular Properties

Compound Name[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl] (5R)-2-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;propane
PubChem CID145466065
Molecular FormulaC38H57ClN4O7
Molecular Weight717.35 g/mol
Exact Mass716.39
IUPAC Name[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl] (5R)-2-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;propane
SMILESCCC.C[C@H](OC(=O)C1C[C@@]2(CC(=O)N(c3cccc(Cl)c3)C2)CN1C(=O)C(NC(=O)CC1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1
InChIInChI=1S/C35H49ClN4O7.C3H8/c1-21(29(43)31(44)37-24-13-14-24)47-33(46)26-17-35(18-28(42)39(19-35)25-12-8-11-23(36)16-25)20-40(26)32(45)30(34(2,3)4)38-27(41)15-22-9-6-5-7-10-22;1-3-2/h8,11-12,16,21-22,24,26,29-30,43H,5-7,9-10,13-15,17-20H2,1-4H3,(H,37,44)(H,38,41);3H2,1-2H3/t21-,26?,29?,30?,35-;/m0./s1
InChIKeyUHGMKZSQDKUVEK-YCFVEZBPSA-N
XLogP5.15
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.35
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl] (5R)-2-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl] (5R)-2-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;propane?
The IUPAC name of [(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl] (5R)-2-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;propane (CID 145466065) is [(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl] (5R)-2-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;propane.
What is the SMILES notation for [(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl] (5R)-2-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;propane?
The canonical SMILES for [(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl] (5R)-2-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;propane is CCC.C[C@H](OC(=O)C1C[C@@]2(CC(=O)N(c3cccc(Cl)c3)C2)CN1C(=O)C(NC(=O)CC1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1.
What is the InChIKey of [(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl] (5R)-2-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;propane?
The InChIKey is UHGMKZSQDKUVEK-YCFVEZBPSA-N. The full InChI is InChI=1S/C35H49ClN4O7.C3H8/c1-21(29(43)31(44)37-24-13-14-24)47-33(46)26-17-35(18-28(42)39(19-35)25-12-8-11-23(36)16-25)20-40(26)32(45)30(34(2,3)4)38-27(41)15-22-9-6-5-7-10-22;1-3-2/h8,11-12,16,21-22,24,26,29-30,43H,5-7,9-10,13-15,17-20H2,1-4H3,(H,37,44)(H,38,41);3H2,1-2H3/t21-,26?,29?,30?,35-;/m0./s1.
What are the key properties of [(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl] (5R)-2-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;propane?
[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl] (5R)-2-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;propane has a molecular weight of 717.35 g/mol, XLogP of 5.15, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl] (5R)-2-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;propane is sourced from PubChem (CID 145466065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).