(1S,3S,4R)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-phenyl-1,3-thiazole-2-carbonyl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide

C30H35N5O5S — CID 167518236

IUPAC(1S,3S,4R)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-phenyl-1,3-thiazole-2-carbonyl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide
SMILESO=C(NC1CC1)C(O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2C[C@@H](CC23CC3)N1C(=O)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C30H35N5O5S/c36-24(27(39)32-18-6-7-18)21(12-17-8-11-31-25(17)37)33-26(38)23-20-13-19(14-30(20)9-10-30)35(23)29(40)28-34-22(15-41-28)16-4-2-1-3-5-16/h1-5,15,17-21,23-24,36H,6-14H2,(H,31,37)(H,32,39)(H,33,38)/t17-,19-,20-,21-,23-,24?/m0/s1
InChIKeyBVRWTXKHQWYOCL-NVRKMGNFSA-N
MW577.71 g/mol
LogP1.84
Rot. Bonds9

About (1S,3S,4R)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-phenyl-1,3-thiazole-2-carbonyl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide

(1S,3S,4R)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-phenyl-1,3-thiazole-2-carbonyl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide (PubChem CID 167518236) has the molecular formula C30H35N5O5S and a molecular weight of 577.71 g/mol. Its IUPAC name is (1S,3S,4R)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-phenyl-1,3-thiazole-2-carbonyl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,4R)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-phenyl-1,3-thiazole-2-carbonyl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide
PubChem CID167518236
Molecular FormulaC30H35N5O5S
Molecular Weight577.71 g/mol
Exact Mass577.24
IUPAC Name(1S,3S,4R)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-phenyl-1,3-thiazole-2-carbonyl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide
SMILESO=C(NC1CC1)C(O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2C[C@@H](CC23CC3)N1C(=O)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C30H35N5O5S/c36-24(27(39)32-18-6-7-18)21(12-17-8-11-31-25(17)37)33-26(38)23-20-13-19(14-30(20)9-10-30)35(23)29(40)28-34-22(15-41-28)16-4-2-1-3-5-16/h1-5,15,17-21,23-24,36H,6-14H2,(H,31,37)(H,32,39)(H,33,38)/t17-,19-,20-,21-,23-,24?/m0/s1
InChIKeyBVRWTXKHQWYOCL-NVRKMGNFSA-N
XLogP1.84
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.71
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1S,3S,4R)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-phenyl-1,3-thiazole-2-carbonyl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide with MolForge

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Related Compounds

(7S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide
CID 166936838
(1S,3S,4R)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide
CID 170122795
[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 175379734
(2S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylpropanoylamino)pentanamide
CID 164532071
(3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 175890584
tert-butyl (1R,2S,5S)-2-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 162695388
tert-butyl N-[(2S)-1-[(6S)-6-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 167430324
(2S,4S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
CID 169081468
(3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 175424475
N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-6-(1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide
CID 162695999
(2S,4S)-N-[4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropylpyrrolidine-2-carboxamide
CID 162695747
trans-(1R,2R)-N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 174217115

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-phenyl-1,3-thiazole-2-carbonyl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide?
The IUPAC name of (1S,3S,4R)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-phenyl-1,3-thiazole-2-carbonyl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide (CID 167518236) is (1S,3S,4R)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-phenyl-1,3-thiazole-2-carbonyl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide.
What is the SMILES notation for (1S,3S,4R)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-phenyl-1,3-thiazole-2-carbonyl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide?
The canonical SMILES for (1S,3S,4R)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-phenyl-1,3-thiazole-2-carbonyl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide is O=C(NC1CC1)C(O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2C[C@@H](CC23CC3)N1C(=O)c1nc(-c2ccccc2)cs1.
What is the InChIKey of (1S,3S,4R)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-phenyl-1,3-thiazole-2-carbonyl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide?
The InChIKey is BVRWTXKHQWYOCL-NVRKMGNFSA-N. The full InChI is InChI=1S/C30H35N5O5S/c36-24(27(39)32-18-6-7-18)21(12-17-8-11-31-25(17)37)33-26(38)23-20-13-19(14-30(20)9-10-30)35(23)29(40)28-34-22(15-41-28)16-4-2-1-3-5-16/h1-5,15,17-21,23-24,36H,6-14H2,(H,31,37)(H,32,39)(H,33,38)/t17-,19-,20-,21-,23-,24?/m0/s1.
What are the key properties of (1S,3S,4R)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-phenyl-1,3-thiazole-2-carbonyl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide?
(1S,3S,4R)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-phenyl-1,3-thiazole-2-carbonyl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide has a molecular weight of 577.71 g/mol, XLogP of 1.84, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-phenyl-1,3-thiazole-2-carbonyl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide is sourced from PubChem (CID 167518236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).