(1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid

C26H34ClF2N5O5 — CID 170100039

IUPAC(1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid
SMILESCN(N)/C(=C(\N)COc1ccc(Cl)c2c1C(N1CCCC1=O)N(C(=O)C1CCC[C@]1(C)C(=O)O)CC2)C(F)F
InChIInChI=1S/C26H34ClF2N5O5/c1-26(25(37)38)10-3-5-15(26)24(36)34-12-9-14-16(27)7-8-18(20(14)23(34)33-11-4-6-19(33)35)39-13-17(30)21(22(28)29)32(2)31/h7-8,15,22-23H,3-6,9-13,30-31H2,1-2H3,(H,37,38)/b21-17-/t15?,23?,26-/m0/s1
InChIKeyURQVCDSBVRDOJK-SUHOOKSTSA-N
MW570.04 g/mol
LogP2.86
Rot. Bonds8

About (1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid

(1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid (PubChem CID 170100039) has the molecular formula C26H34ClF2N5O5 and a molecular weight of 570.04 g/mol. Its IUPAC name is (1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid
PubChem CID170100039
Molecular FormulaC26H34ClF2N5O5
Molecular Weight570.04 g/mol
Exact Mass569.22
IUPAC Name(1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid
SMILESCN(N)/C(=C(\N)COc1ccc(Cl)c2c1C(N1CCCC1=O)N(C(=O)C1CCC[C@]1(C)C(=O)O)CC2)C(F)F
InChIInChI=1S/C26H34ClF2N5O5/c1-26(25(37)38)10-3-5-15(26)24(36)34-12-9-14-16(27)7-8-18(20(14)23(34)33-11-4-6-19(33)35)39-13-17(30)21(22(28)29)32(2)31/h7-8,15,22-23H,3-6,9-13,30-31H2,1-2H3,(H,37,38)/b21-17-/t15?,23?,26-/m0/s1
InChIKeyURQVCDSBVRDOJK-SUHOOKSTSA-N
XLogP2.86
TPSA142.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.04
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid?
The IUPAC name of (1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid (CID 170100039) is (1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid is CN(N)/C(=C(\N)COc1ccc(Cl)c2c1C(N1CCCC1=O)N(C(=O)C1CCC[C@]1(C)C(=O)O)CC2)C(F)F.
What is the InChIKey of (1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is URQVCDSBVRDOJK-SUHOOKSTSA-N. The full InChI is InChI=1S/C26H34ClF2N5O5/c1-26(25(37)38)10-3-5-15(26)24(36)34-12-9-14-16(27)7-8-18(20(14)23(34)33-11-4-6-19(33)35)39-13-17(30)21(22(28)29)32(2)31/h7-8,15,22-23H,3-6,9-13,30-31H2,1-2H3,(H,37,38)/b21-17-/t15?,23?,26-/m0/s1.
What are the key properties of (1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid?
(1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 570.04 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 170100039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).