(2S)-2-[[2-(3-amino-4-methanimidoylbenzoyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S,4R)-3,4-dihydroxypiperidine-1-carbonyl]amino]propanoic acid

C27H30Cl2N6O7 — CID 143047352

IUPAC(2S)-2-[[2-(3-amino-4-methanimidoylbenzoyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S,4R)-3,4-dihydroxypiperidine-1-carbonyl]amino]propanoic acid
SMILES[H]/N=C/c1ccc(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)N4CC[C@@H](O)[C@@H](O)C4)C(=O)O)c3Cl)C2)cc1N
InChIInChI=1S/C27H30Cl2N6O7/c28-17-7-15-11-34(25(39)13-1-2-14(9-30)18(31)8-13)5-3-16(15)23(29)22(17)24(38)33-19(26(40)41)10-32-27(42)35-6-4-20(36)21(37)12-35/h1-2,7-9,19-21,30,36-37H,3-6,10-12,31H2,(H,32,42)(H,33,38)(H,40,41)/b30-9+/t19-,20+,21-/m0/s1
InChIKeyKPKTUUDCXLPWQE-TVBCUWEJSA-N
MW621.48 g/mol
LogP1.09
Rot. Bonds7

About (2S)-2-[[2-(3-amino-4-methanimidoylbenzoyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S,4R)-3,4-dihydroxypiperidine-1-carbonyl]amino]propanoic acid

(2S)-2-[[2-(3-amino-4-methanimidoylbenzoyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S,4R)-3,4-dihydroxypiperidine-1-carbonyl]amino]propanoic acid (PubChem CID 143047352) has the molecular formula C27H30Cl2N6O7 and a molecular weight of 621.48 g/mol. Its IUPAC name is (2S)-2-[[2-(3-amino-4-methanimidoylbenzoyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S,4R)-3,4-dihydroxypiperidine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3-amino-4-methanimidoylbenzoyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S,4R)-3,4-dihydroxypiperidine-1-carbonyl]amino]propanoic acid
PubChem CID143047352
Molecular FormulaC27H30Cl2N6O7
Molecular Weight621.48 g/mol
Exact Mass620.16
IUPAC Name(2S)-2-[[2-(3-amino-4-methanimidoylbenzoyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S,4R)-3,4-dihydroxypiperidine-1-carbonyl]amino]propanoic acid
SMILES[H]/N=C/c1ccc(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)N4CC[C@@H](O)[C@@H](O)C4)C(=O)O)c3Cl)C2)cc1N
InChIInChI=1S/C27H30Cl2N6O7/c28-17-7-15-11-34(25(39)13-1-2-14(9-30)18(31)8-13)5-3-16(15)23(29)22(17)24(38)33-19(26(40)41)10-32-27(42)35-6-4-20(36)21(37)12-35/h1-2,7-9,19-21,30,36-37H,3-6,10-12,31H2,(H,32,42)(H,33,38)(H,40,41)/b30-9+/t19-,20+,21-/m0/s1
InChIKeyKPKTUUDCXLPWQE-TVBCUWEJSA-N
XLogP1.09
TPSA209.38 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.48
LogP ≤ 51.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-(3-amino-4-methanimidoylbenzoyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S,4R)-3,4-dihydroxypiperidine-1-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-amino-4-methanimidoylbenzoyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S,4R)-3,4-dihydroxypiperidine-1-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(3-amino-4-methanimidoylbenzoyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S,4R)-3,4-dihydroxypiperidine-1-carbonyl]amino]propanoic acid (CID 143047352) is (2S)-2-[[2-(3-amino-4-methanimidoylbenzoyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S,4R)-3,4-dihydroxypiperidine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3-amino-4-methanimidoylbenzoyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S,4R)-3,4-dihydroxypiperidine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(3-amino-4-methanimidoylbenzoyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S,4R)-3,4-dihydroxypiperidine-1-carbonyl]amino]propanoic acid is [H]/N=C/c1ccc(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)N4CC[C@@H](O)[C@@H](O)C4)C(=O)O)c3Cl)C2)cc1N.
What is the InChIKey of (2S)-2-[[2-(3-amino-4-methanimidoylbenzoyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S,4R)-3,4-dihydroxypiperidine-1-carbonyl]amino]propanoic acid?
The InChIKey is KPKTUUDCXLPWQE-TVBCUWEJSA-N. The full InChI is InChI=1S/C27H30Cl2N6O7/c28-17-7-15-11-34(25(39)13-1-2-14(9-30)18(31)8-13)5-3-16(15)23(29)22(17)24(38)33-19(26(40)41)10-32-27(42)35-6-4-20(36)21(37)12-35/h1-2,7-9,19-21,30,36-37H,3-6,10-12,31H2,(H,32,42)(H,33,38)(H,40,41)/b30-9+/t19-,20+,21-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-amino-4-methanimidoylbenzoyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S,4R)-3,4-dihydroxypiperidine-1-carbonyl]amino]propanoic acid?
(2S)-2-[[2-(3-amino-4-methanimidoylbenzoyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S,4R)-3,4-dihydroxypiperidine-1-carbonyl]amino]propanoic acid has a molecular weight of 621.48 g/mol, XLogP of 1.09, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-amino-4-methanimidoylbenzoyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S,4R)-3,4-dihydroxypiperidine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 143047352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).