2-[[(R)-tert-butylsulfinyl]amino]-2-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetic acid

C34H35ClN6O4S — CID 122472994

IUPAC2-[[(R)-tert-butylsulfinyl]amino]-2-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetic acid
SMILESCc1ccc2c(c1)c(C(N[S@](=O)C(C)(C)C)C(=O)O)c1n2C[C@@](NC(=O)c2ccc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIInChI=1S/C34H35ClN6O4S/c1-21-10-13-27-25(16-21)29(30(32(43)44)39-46(45)33(2,3)4)28-14-15-34(18-41(27)28,22-8-6-5-7-9-22)38-31(42)24-12-11-23(17-26(24)35)40-19-36-37-20-40/h5-13,16-17,19-20,30,39H,14-15,18H2,1-4H3,(H,38,42)(H,43,44)/t30?,34-,46-/m1/s1
InChIKeyMKTVBRSCHBPPPG-NAZSDEPMSA-N
MW659.21 g/mol
LogP5.63
Rot. Bonds8

About 2-[[(R)-tert-butylsulfinyl]amino]-2-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetic acid

2-[[(R)-tert-butylsulfinyl]amino]-2-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 122472994) has the molecular formula C34H35ClN6O4S and a molecular weight of 659.21 g/mol. Its IUPAC name is 2-[[(R)-tert-butylsulfinyl]amino]-2-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[[(R)-tert-butylsulfinyl]amino]-2-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID122472994
Molecular FormulaC34H35ClN6O4S
Molecular Weight659.21 g/mol
Exact Mass658.21
IUPAC Name2-[[(R)-tert-butylsulfinyl]amino]-2-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetic acid
SMILESCc1ccc2c(c1)c(C(N[S@](=O)C(C)(C)C)C(=O)O)c1n2C[C@@](NC(=O)c2ccc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIInChI=1S/C34H35ClN6O4S/c1-21-10-13-27-25(16-21)29(30(32(43)44)39-46(45)33(2,3)4)28-14-15-34(18-41(27)28,22-8-6-5-7-9-22)38-31(42)24-12-11-23(17-26(24)35)40-19-36-37-20-40/h5-13,16-17,19-20,30,39H,14-15,18H2,1-4H3,(H,38,42)(H,43,44)/t30?,34-,46-/m1/s1
InChIKeyMKTVBRSCHBPPPG-NAZSDEPMSA-N
XLogP5.63
TPSA131.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.21
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[[(R)-tert-butylsulfinyl]amino]-2-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(R)-tert-butylsulfinyl]amino]-2-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[[(R)-tert-butylsulfinyl]amino]-2-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetic acid (CID 122472994) is 2-[[(R)-tert-butylsulfinyl]amino]-2-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[[(R)-tert-butylsulfinyl]amino]-2-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[[(R)-tert-butylsulfinyl]amino]-2-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetic acid is Cc1ccc2c(c1)c(C(N[S@](=O)C(C)(C)C)C(=O)O)c1n2C[C@@](NC(=O)c2ccc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1.
What is the InChIKey of 2-[[(R)-tert-butylsulfinyl]amino]-2-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is MKTVBRSCHBPPPG-NAZSDEPMSA-N. The full InChI is InChI=1S/C34H35ClN6O4S/c1-21-10-13-27-25(16-21)29(30(32(43)44)39-46(45)33(2,3)4)28-14-15-34(18-41(27)28,22-8-6-5-7-9-22)38-31(42)24-12-11-23(17-26(24)35)40-19-36-37-20-40/h5-13,16-17,19-20,30,39H,14-15,18H2,1-4H3,(H,38,42)(H,43,44)/t30?,34-,46-/m1/s1.
What are the key properties of 2-[[(R)-tert-butylsulfinyl]amino]-2-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetic acid?
2-[[(R)-tert-butylsulfinyl]amino]-2-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 659.21 g/mol, XLogP of 5.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(R)-tert-butylsulfinyl]amino]-2-[(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 122472994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).