3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[4-methyl-3-[[(11R)-8-oxo-13-oxa-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid

C31H38N6O4S — CID 146412747

IUPAC3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[4-methyl-3-[[(11R)-8-oxo-13-oxa-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(CC(=O)O)c2ccc(N(N)C3CC3)c(N)c2C)cc1CN1C[C@@H]2COCCN2c2ncccc2S1=O
InChIInChI=1S/C31H38N6O4S/c1-19-5-6-21(26(15-29(38)39)25-9-10-27(30(32)20(25)2)37(33)23-7-8-23)14-22(19)16-35-17-24-18-41-13-12-36(24)31-28(42(35)40)4-3-11-34-31/h3-6,9-11,14,23-24,26H,7-8,12-13,15-18,32-33H2,1-2H3,(H,38,39)/t24-,26?,42?/m1/s1
InChIKeyMWSPIJBEBGOQTB-HELJVMDASA-N
MW590.75 g/mol
LogP3.47
Rot. Bonds8

About 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[4-methyl-3-[[(11R)-8-oxo-13-oxa-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid

3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[4-methyl-3-[[(11R)-8-oxo-13-oxa-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 146412747) has the molecular formula C31H38N6O4S and a molecular weight of 590.75 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[4-methyl-3-[[(11R)-8-oxo-13-oxa-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 Name3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[4-methyl-3-[[(11R)-8-oxo-13-oxa-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid
PubChem CID146412747
Molecular FormulaC31H38N6O4S
Molecular Weight590.75 g/mol
Exact Mass590.27
IUPAC Name3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[4-methyl-3-[[(11R)-8-oxo-13-oxa-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(CC(=O)O)c2ccc(N(N)C3CC3)c(N)c2C)cc1CN1C[C@@H]2COCCN2c2ncccc2S1=O
InChIInChI=1S/C31H38N6O4S/c1-19-5-6-21(26(15-29(38)39)25-9-10-27(30(32)20(25)2)37(33)23-7-8-23)14-22(19)16-35-17-24-18-41-13-12-36(24)31-28(42(35)40)4-3-11-34-31/h3-6,9-11,14,23-24,26H,7-8,12-13,15-18,32-33H2,1-2H3,(H,38,39)/t24-,26?,42?/m1/s1
InChIKeyMWSPIJBEBGOQTB-HELJVMDASA-N
XLogP3.47
TPSA138.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.75
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

Analyze 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[4-methyl-3-[[(11R)-8-oxo-13-oxa-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid with MolForge

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Related Compounds

3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[3-[[(7aS)-5-oxo-7,7a,8,9,10,11-hexahydropyrido[2,1-d][1,2,5]benzothiadiazepin-6-yl]methyl]-4-methylphenyl]propanoic acid
CID 146413454
(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
(3S)-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 146413173
3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid
CID 146413379
(2S,3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[4-methyl-3-[(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 163638269
3-[3-[[(7aS)-5-oxo-7a,8,9,10-tetrahydro-7H-pyrrolo[2,1-d][1,2,5]benzothiadiazepin-6-yl]methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 146413495
1-N-ethyl-3-methyl-4-[1-[4-methyl-3-[(1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propyl]benzene-1,2-diamine
CID 166852262
ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoate
CID 146372554
(3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]propanoic acid
CID 166852309
3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propanamide
CID 166852276
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid
CID 155178737
3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-N-(2-methoxypyrimidin-5-yl)propanamide
CID 166852437

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[4-methyl-3-[[(11R)-8-oxo-13-oxa-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 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[4-methyl-3-[[(11R)-8-oxo-13-oxa-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid (CID 146412747) is 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[4-methyl-3-[[(11R)-8-oxo-13-oxa-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 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[4-methyl-3-[[(11R)-8-oxo-13-oxa-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 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[4-methyl-3-[[(11R)-8-oxo-13-oxa-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(CC(=O)O)c2ccc(N(N)C3CC3)c(N)c2C)cc1CN1C[C@@H]2COCCN2c2ncccc2S1=O.
What is the InChIKey of 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[4-methyl-3-[[(11R)-8-oxo-13-oxa-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 MWSPIJBEBGOQTB-HELJVMDASA-N. The full InChI is InChI=1S/C31H38N6O4S/c1-19-5-6-21(26(15-29(38)39)25-9-10-27(30(32)20(25)2)37(33)23-7-8-23)14-22(19)16-35-17-24-18-41-13-12-36(24)31-28(42(35)40)4-3-11-34-31/h3-6,9-11,14,23-24,26H,7-8,12-13,15-18,32-33H2,1-2H3,(H,38,39)/t24-,26?,42?/m1/s1.
What are the key properties of 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[4-methyl-3-[[(11R)-8-oxo-13-oxa-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid?
3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[4-methyl-3-[[(11R)-8-oxo-13-oxa-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 590.75 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[4-methyl-3-[[(11R)-8-oxo-13-oxa-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 146412747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).