(3S)-N-[6-amino-1-(4-chloro-3-methylanilino)-2-methyl-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C34H39ClN4O4 — CID 134311616

IUPAC(3S)-N-[6-amino-1-(4-chloro-3-methylanilino)-2-methyl-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(NC(=O)C(C)(CCCCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C34H39ClN4O4/c1-23-20-27(14-15-28(23)35)37-33(43)34(2,18-8-9-19-36)38-32(42)29-21-25-12-6-7-13-26(25)22-39(29)31(41)17-16-30(40)24-10-4-3-5-11-24/h3-7,10-15,20,29H,8-9,16-19,21-22,36H2,1-2H3,(H,37,43)(H,38,42)/t29-,34?/m0/s1
InChIKeyRPPXWMPVRMWPIQ-MIXNXMPVSA-N
MW603.16 g/mol
LogP5.21
Rot. Bonds12

About (3S)-N-[6-amino-1-(4-chloro-3-methylanilino)-2-methyl-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[6-amino-1-(4-chloro-3-methylanilino)-2-methyl-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134311616) has the molecular formula C34H39ClN4O4 and a molecular weight of 603.16 g/mol. Its IUPAC name is (3S)-N-[6-amino-1-(4-chloro-3-methylanilino)-2-methyl-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[6-amino-1-(4-chloro-3-methylanilino)-2-methyl-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID134311616
Molecular FormulaC34H39ClN4O4
Molecular Weight603.16 g/mol
Exact Mass602.27
IUPAC Name(3S)-N-[6-amino-1-(4-chloro-3-methylanilino)-2-methyl-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(NC(=O)C(C)(CCCCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C34H39ClN4O4/c1-23-20-27(14-15-28(23)35)37-33(43)34(2,18-8-9-19-36)38-32(42)29-21-25-12-6-7-13-26(25)22-39(29)31(41)17-16-30(40)24-10-4-3-5-11-24/h3-7,10-15,20,29H,8-9,16-19,21-22,36H2,1-2H3,(H,37,43)(H,38,42)/t29-,34?/m0/s1
InChIKeyRPPXWMPVRMWPIQ-MIXNXMPVSA-N
XLogP5.21
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.16
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[6-amino-1-(4-chloro-3-methylanilino)-2-methyl-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[6-amino-1-(4-chloro-3-methylanilino)-2-methyl-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134311616) is (3S)-N-[6-amino-1-(4-chloro-3-methylanilino)-2-methyl-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[6-amino-1-(4-chloro-3-methylanilino)-2-methyl-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[6-amino-1-(4-chloro-3-methylanilino)-2-methyl-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(NC(=O)C(C)(CCCCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c2ccccc2)ccc1Cl.
What is the InChIKey of (3S)-N-[6-amino-1-(4-chloro-3-methylanilino)-2-methyl-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is RPPXWMPVRMWPIQ-MIXNXMPVSA-N. The full InChI is InChI=1S/C34H39ClN4O4/c1-23-20-27(14-15-28(23)35)37-33(43)34(2,18-8-9-19-36)38-32(42)29-21-25-12-6-7-13-26(25)22-39(29)31(41)17-16-30(40)24-10-4-3-5-11-24/h3-7,10-15,20,29H,8-9,16-19,21-22,36H2,1-2H3,(H,37,43)(H,38,42)/t29-,34?/m0/s1.
What are the key properties of (3S)-N-[6-amino-1-(4-chloro-3-methylanilino)-2-methyl-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-[6-amino-1-(4-chloro-3-methylanilino)-2-methyl-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 603.16 g/mol, XLogP of 5.21, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[6-amino-1-(4-chloro-3-methylanilino)-2-methyl-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134311616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).