(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(methyliminomethylamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid

C29H32Cl2N6O5 — CID 129155360

About (2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(methyliminomethylamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid

(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(methyliminomethylamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid (PubChem CID 129155360) has the molecular formula C29H32Cl2N6O5 and a molecular weight of 615.52 g/mol. Its IUPAC name is (2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(methyliminomethylamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(methyliminomethylamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid
• PubChem CID: 129155360
• Molecular Formula: C29H32Cl2N6O5
• Molecular Weight: 615.52 g/mol
• Exact Mass: 614.18
• IUPAC Name: (2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(methyliminomethylamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid
• SMILES: C/N=C/N/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)/C=C/c1ccccc1O)C2)C(=O)O)N1CCCC1
• InChI: InChI=1S/C29H32Cl2N6O5/c1-32-17-34-29(36-11-4-5-12-36)33-15-22(28(41)42)35-27(40)25-21(30)14-19-16-37(13-10-20(19)26(25)31)24(39)9-8-18-6-2-3-7-23(18)38/h2-3,6-9,14,17,22,38H,4-5,10-13,15-16H2,1H3,(H,35,40)(H,41,42)(H,32,33,34)/b9-8+/t22-/m0/s1
• InChIKey: GNXWDJNHVGXNLM-UVIRAJKCSA-N
• XLogP: 3.18
• TPSA: 146.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.52
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(methyliminomethylamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid?

The IUPAC name of (2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(methyliminomethylamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid (CID 129155360) is (2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(methyliminomethylamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(methyliminomethylamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(methyliminomethylamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid is C/N=C/N/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)/C=C/c1ccccc1O)C2)C(=O)O)N1CCCC1.

What is the InChIKey of (2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(methyliminomethylamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid?

The InChIKey is GNXWDJNHVGXNLM-UVIRAJKCSA-N. The full InChI is InChI=1S/C29H32Cl2N6O5/c1-32-17-34-29(36-11-4-5-12-36)33-15-22(28(41)42)35-27(40)25-21(30)14-19-16-37(13-10-20(19)26(25)31)24(39)9-8-18-6-2-3-7-23(18)38/h2-3,6-9,14,17,22,38H,4-5,10-13,15-16H2,1H3,(H,35,40)(H,41,42)(H,32,33,34)/b9-8+/t22-/m0/s1.

What are the key properties of (2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(methyliminomethylamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid?

(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(methyliminomethylamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid has a molecular weight of 615.52 g/mol, XLogP of 3.18, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(methyliminomethylamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid is sourced from PubChem (CID 129155360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).