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

C33H41N5O3S — CID 146413454

IUPAC3-[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
SMILESCc1ccc(C(CC(=O)O)c2ccc(N(N)C3CC3)c(N)c2C)cc1CN1C[C@@H]2CCCCN2c2ccccc2S1=O
InChIInChI=1S/C33H41N5O3S/c1-21-10-11-23(28(18-32(39)40)27-14-15-30(33(34)22(27)2)38(35)25-12-13-25)17-24(21)19-36-20-26-7-5-6-16-37(26)29-8-3-4-9-31(29)42(36)41/h3-4,8-11,14-15,17,25-26,28H,5-7,12-13,16,18-20,34-35H2,1-2H3,(H,39,40)/t26-,28?,42?/m0/s1
InChIKeyYUYMCMYQBLFBRP-GTVNVDPISA-N
MW587.79 g/mol
LogP5.23
Rot. Bonds8

About 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

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 (PubChem CID 146413454) has the molecular formula C33H41N5O3S and a molecular weight of 587.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID146413454
Molecular FormulaC33H41N5O3S
Molecular Weight587.79 g/mol
Exact Mass587.29
IUPAC Name3-[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
SMILESCc1ccc(C(CC(=O)O)c2ccc(N(N)C3CC3)c(N)c2C)cc1CN1C[C@@H]2CCCCN2c2ccccc2S1=O
InChIInChI=1S/C33H41N5O3S/c1-21-10-11-23(28(18-32(39)40)27-14-15-30(33(34)22(27)2)38(35)25-12-13-25)17-24(21)19-36-20-26-7-5-6-16-37(26)29-8-3-4-9-31(29)42(36)41/h3-4,8-11,14-15,17,25-26,28H,5-7,12-13,16,18-20,34-35H2,1-2H3,(H,39,40)/t26-,28?,42?/m0/s1
InChIKeyYUYMCMYQBLFBRP-GTVNVDPISA-N
XLogP5.23
TPSA116.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.79
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(CC(=O)O)c2ccc(N(N)C3CC3)c(N)c2C)cc1CN1C[C@@H]2CCCCN2c2ccccc2S1=O.
What is the InChIKey of 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?
The InChIKey is YUYMCMYQBLFBRP-GTVNVDPISA-N. The full InChI is InChI=1S/C33H41N5O3S/c1-21-10-11-23(28(18-32(39)40)27-14-15-30(33(34)22(27)2)38(35)25-12-13-25)17-24(21)19-36-20-26-7-5-6-16-37(26)29-8-3-4-9-31(29)42(36)41/h3-4,8-11,14-15,17,25-26,28H,5-7,12-13,16,18-20,34-35H2,1-2H3,(H,39,40)/t26-,28?,42?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 587.79 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146413454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).