(3S)-N-[(2S)-4-amino-1-(4-chloro-3,5-dimethylanilino)-1-oxobutan-2-yl]-2-[4-(5-azaspiro[3.4]octan-5-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C33H42ClN5O4 — CID 134311985

IUPAC(3S)-N-[(2S)-4-amino-1-(4-chloro-3,5-dimethylanilino)-1-oxobutan-2-yl]-2-[4-(5-azaspiro[3.4]octan-5-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)N2CCCC23CCC3)cc(C)c1Cl
InChIInChI=1S/C33H42ClN5O4/c1-21-17-25(18-22(2)30(21)34)36-31(42)26(11-15-35)37-32(43)27-19-23-7-3-4-8-24(23)20-38(27)28(40)9-10-29(41)39-16-6-14-33(39)12-5-13-33/h3-4,7-8,17-18,26-27H,5-6,9-16,19-20,35H2,1-2H3,(H,36,42)(H,37,43)/t26-,27-/m0/s1
InChIKeyDWJFNYHIUXGGSZ-SVBPBHIXSA-N
MW608.18 g/mol
LogP4.01
Rot. Bonds9

About (3S)-N-[(2S)-4-amino-1-(4-chloro-3,5-dimethylanilino)-1-oxobutan-2-yl]-2-[4-(5-azaspiro[3.4]octan-5-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(2S)-4-amino-1-(4-chloro-3,5-dimethylanilino)-1-oxobutan-2-yl]-2-[4-(5-azaspiro[3.4]octan-5-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134311985) has the molecular formula C33H42ClN5O4 and a molecular weight of 608.18 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-(4-chloro-3,5-dimethylanilino)-1-oxobutan-2-yl]-2-[4-(5-azaspiro[3.4]octan-5-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-4-amino-1-(4-chloro-3,5-dimethylanilino)-1-oxobutan-2-yl]-2-[4-(5-azaspiro[3.4]octan-5-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID134311985
Molecular FormulaC33H42ClN5O4
Molecular Weight608.18 g/mol
Exact Mass607.29
IUPAC Name(3S)-N-[(2S)-4-amino-1-(4-chloro-3,5-dimethylanilino)-1-oxobutan-2-yl]-2-[4-(5-azaspiro[3.4]octan-5-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)N2CCCC23CCC3)cc(C)c1Cl
InChIInChI=1S/C33H42ClN5O4/c1-21-17-25(18-22(2)30(21)34)36-31(42)26(11-15-35)37-32(43)27-19-23-7-3-4-8-24(23)20-38(27)28(40)9-10-29(41)39-16-6-14-33(39)12-5-13-33/h3-4,7-8,17-18,26-27H,5-6,9-16,19-20,35H2,1-2H3,(H,36,42)(H,37,43)/t26-,27-/m0/s1
InChIKeyDWJFNYHIUXGGSZ-SVBPBHIXSA-N
XLogP4.01
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.18
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(2S)-4-amino-1-(4-chloro-3,5-dimethylanilino)-1-oxobutan-2-yl]-2-[4-(5-azaspiro[3.4]octan-5-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-4-amino-1-(4-chloro-3,5-dimethylanilino)-1-oxobutan-2-yl]-2-[4-(5-azaspiro[3.4]octan-5-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-4-amino-1-(4-chloro-3,5-dimethylanilino)-1-oxobutan-2-yl]-2-[4-(5-azaspiro[3.4]octan-5-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134311985) is (3S)-N-[(2S)-4-amino-1-(4-chloro-3,5-dimethylanilino)-1-oxobutan-2-yl]-2-[4-(5-azaspiro[3.4]octan-5-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-4-amino-1-(4-chloro-3,5-dimethylanilino)-1-oxobutan-2-yl]-2-[4-(5-azaspiro[3.4]octan-5-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-4-amino-1-(4-chloro-3,5-dimethylanilino)-1-oxobutan-2-yl]-2-[4-(5-azaspiro[3.4]octan-5-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)N2CCCC23CCC3)cc(C)c1Cl.
What is the InChIKey of (3S)-N-[(2S)-4-amino-1-(4-chloro-3,5-dimethylanilino)-1-oxobutan-2-yl]-2-[4-(5-azaspiro[3.4]octan-5-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is DWJFNYHIUXGGSZ-SVBPBHIXSA-N. The full InChI is InChI=1S/C33H42ClN5O4/c1-21-17-25(18-22(2)30(21)34)36-31(42)26(11-15-35)37-32(43)27-19-23-7-3-4-8-24(23)20-38(27)28(40)9-10-29(41)39-16-6-14-33(39)12-5-13-33/h3-4,7-8,17-18,26-27H,5-6,9-16,19-20,35H2,1-2H3,(H,36,42)(H,37,43)/t26-,27-/m0/s1.
What are the key properties of (3S)-N-[(2S)-4-amino-1-(4-chloro-3,5-dimethylanilino)-1-oxobutan-2-yl]-2-[4-(5-azaspiro[3.4]octan-5-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-[(2S)-4-amino-1-(4-chloro-3,5-dimethylanilino)-1-oxobutan-2-yl]-2-[4-(5-azaspiro[3.4]octan-5-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 608.18 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-4-amino-1-(4-chloro-3,5-dimethylanilino)-1-oxobutan-2-yl]-2-[4-(5-azaspiro[3.4]octan-5-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134311985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).