(3S)-3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[4-methyl-3-[[(11S)-8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid

C33H40F2N6O3S — CID 146413062

IUPAC(3S)-3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[4-methyl-3-[[(11S)-8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)c2ccc(N(N)CC3CC3)c(N)c2C(F)F)cc1CN1C[C@@H]2CCCCN2c2ncccc2S1=O
InChIInChI=1S/C33H40F2N6O3S/c1-20-7-10-22(15-23(20)18-39-19-24-5-2-3-14-40(24)33-28(45(39)44)6-4-13-38-33)26(16-29(42)43)25-11-12-27(31(36)30(25)32(34)35)41(37)17-21-8-9-21/h4,6-7,10-13,15,21,24,26,32H,2-3,5,8-9,14,16-19,36-37H2,1H3,(H,42,43)/t24-,26-,45?/m0/s1
InChIKeyQNVHLXKZEQKIJG-GOXPQCAXSA-N
MW638.79 g/mol
LogP5.50
Rot. Bonds10

About (3S)-3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[4-methyl-3-[[(11S)-8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid

(3S)-3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[4-methyl-3-[[(11S)-8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid (PubChem CID 146413062) has the molecular formula C33H40F2N6O3S and a molecular weight of 638.79 g/mol. Its IUPAC name is (3S)-3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[4-methyl-3-[[(11S)-8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[4-methyl-3-[[(11S)-8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid
PubChem CID146413062
Molecular FormulaC33H40F2N6O3S
Molecular Weight638.79 g/mol
Exact Mass638.29
IUPAC Name(3S)-3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[4-methyl-3-[[(11S)-8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)c2ccc(N(N)CC3CC3)c(N)c2C(F)F)cc1CN1C[C@@H]2CCCCN2c2ncccc2S1=O
InChIInChI=1S/C33H40F2N6O3S/c1-20-7-10-22(15-23(20)18-39-19-24-5-2-3-14-40(24)33-28(45(39)44)6-4-13-38-33)26(16-29(42)43)25-11-12-27(31(36)30(25)32(34)35)41(37)17-21-8-9-21/h4,6-7,10-13,15,21,24,26,32H,2-3,5,8-9,14,16-19,36-37H2,1H3,(H,42,43)/t24-,26-,45?/m0/s1
InChIKeyQNVHLXKZEQKIJG-GOXPQCAXSA-N
XLogP5.50
TPSA129.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.79
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[4-methyl-3-[[(11S)-8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid?
The IUPAC name of (3S)-3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[4-methyl-3-[[(11S)-8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid (CID 146413062) is (3S)-3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[4-methyl-3-[[(11S)-8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[4-methyl-3-[[(11S)-8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[4-methyl-3-[[(11S)-8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid is Cc1ccc([C@H](CC(=O)O)c2ccc(N(N)CC3CC3)c(N)c2C(F)F)cc1CN1C[C@@H]2CCCCN2c2ncccc2S1=O.
What is the InChIKey of (3S)-3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[4-methyl-3-[[(11S)-8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid?
The InChIKey is QNVHLXKZEQKIJG-GOXPQCAXSA-N. The full InChI is InChI=1S/C33H40F2N6O3S/c1-20-7-10-22(15-23(20)18-39-19-24-5-2-3-14-40(24)33-28(45(39)44)6-4-13-38-33)26(16-29(42)43)25-11-12-27(31(36)30(25)32(34)35)41(37)17-21-8-9-21/h4,6-7,10-13,15,21,24,26,32H,2-3,5,8-9,14,16-19,36-37H2,1H3,(H,42,43)/t24-,26-,45?/m0/s1.
What are the key properties of (3S)-3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[4-methyl-3-[[(11S)-8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid?
(3S)-3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[4-methyl-3-[[(11S)-8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid has a molecular weight of 638.79 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[4-methyl-3-[[(11S)-8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 146413062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).