(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C30H37Cl2FN6O4 — CID 134311877

IUPAC(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(C)C1CCN(C(=O)CCC(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](CCN)C(=O)Nc2ccc(Cl)c(Cl)c2F)C1
InChIInChI=1S/C30H37Cl2FN6O4/c1-37(2)20-12-14-38(17-20)25(40)9-10-26(41)39-16-19-6-4-3-5-18(19)15-24(39)30(43)36-23(11-13-34)29(42)35-22-8-7-21(31)27(32)28(22)33/h3-8,20,23-24H,9-17,34H2,1-2H3,(H,35,42)(H,36,43)/t20?,23-,24-/m0/s1
InChIKeyGTTMWUUOPWRSML-BMTNDILFSA-N
MW635.57 g/mol
LogP2.80
Rot. Bonds10

About (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134311877) has the molecular formula C30H37Cl2FN6O4 and a molecular weight of 635.57 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID134311877
Molecular FormulaC30H37Cl2FN6O4
Molecular Weight635.57 g/mol
Exact Mass634.22
IUPAC Name(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(C)C1CCN(C(=O)CCC(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](CCN)C(=O)Nc2ccc(Cl)c(Cl)c2F)C1
InChIInChI=1S/C30H37Cl2FN6O4/c1-37(2)20-12-14-38(17-20)25(40)9-10-26(41)39-16-19-6-4-3-5-18(19)15-24(39)30(43)36-23(11-13-34)29(42)35-22-8-7-21(31)27(32)28(22)33/h3-8,20,23-24H,9-17,34H2,1-2H3,(H,35,42)(H,36,43)/t20?,23-,24-/m0/s1
InChIKeyGTTMWUUOPWRSML-BMTNDILFSA-N
XLogP2.80
TPSA128.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.57
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134311877) is (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN(C)C1CCN(C(=O)CCC(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](CCN)C(=O)Nc2ccc(Cl)c(Cl)c2F)C1.
What is the InChIKey of (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is GTTMWUUOPWRSML-BMTNDILFSA-N. The full InChI is InChI=1S/C30H37Cl2FN6O4/c1-37(2)20-12-14-38(17-20)25(40)9-10-26(41)39-16-19-6-4-3-5-18(19)15-24(39)30(43)36-23(11-13-34)29(42)35-22-8-7-21(31)27(32)28(22)33/h3-8,20,23-24H,9-17,34H2,1-2H3,(H,35,42)(H,36,43)/t20?,23-,24-/m0/s1.
What are the key properties of (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 635.57 g/mol, XLogP of 2.80, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134311877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).