(2S)-3-[[N-(aminomethyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

C29H32Cl2N6O5 — CID 70998958

IUPAC(2S)-3-[[N-(aminomethyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
SMILESCc1c(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=NCN)N4CCCC4)C(=O)O)c3Cl)C2)oc2ccccc12
InChIInChI=1S/C29H32Cl2N6O5/c1-16-18-6-2-3-7-22(18)42-25(16)27(39)37-11-8-19-17(14-37)12-20(30)23(24(19)31)26(38)35-21(28(40)41)13-33-29(34-15-32)36-9-4-5-10-36/h2-3,6-7,12,21H,4-5,8-11,13-15,32H2,1H3,(H,33,34)(H,35,38)(H,40,41)/t21-/m0/s1
InChIKeyMRQWPNWVISBSMU-NRFANRHFSA-N
MW615.52 g/mol
LogP3.39
Rot. Bonds7

About (2S)-3-[[N-(aminomethyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

(2S)-3-[[N-(aminomethyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (PubChem CID 70998958) has the molecular formula C29H32Cl2N6O5 and a molecular weight of 615.52 g/mol. Its IUPAC name is (2S)-3-[[N-(aminomethyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[N-(aminomethyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
PubChem CID70998958
Molecular FormulaC29H32Cl2N6O5
Molecular Weight615.52 g/mol
Exact Mass614.18
IUPAC Name(2S)-3-[[N-(aminomethyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
SMILESCc1c(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=NCN)N4CCCC4)C(=O)O)c3Cl)C2)oc2ccccc12
InChIInChI=1S/C29H32Cl2N6O5/c1-16-18-6-2-3-7-22(18)42-25(16)27(39)37-11-8-19-17(14-37)12-20(30)23(24(19)31)26(38)35-21(28(40)41)13-33-29(34-15-32)36-9-4-5-10-36/h2-3,6-7,12,21H,4-5,8-11,13-15,32H2,1H3,(H,33,34)(H,35,38)(H,40,41)/t21-/m0/s1
InChIKeyMRQWPNWVISBSMU-NRFANRHFSA-N
XLogP3.39
TPSA153.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.52
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-3-[[N-(aminomethyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[N-(aminomethyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[[N-(aminomethyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (CID 70998958) is (2S)-3-[[N-(aminomethyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[[N-(aminomethyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[[N-(aminomethyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is Cc1c(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=NCN)N4CCCC4)C(=O)O)c3Cl)C2)oc2ccccc12.
What is the InChIKey of (2S)-3-[[N-(aminomethyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The InChIKey is MRQWPNWVISBSMU-NRFANRHFSA-N. The full InChI is InChI=1S/C29H32Cl2N6O5/c1-16-18-6-2-3-7-22(18)42-25(16)27(39)37-11-8-19-17(14-37)12-20(30)23(24(19)31)26(38)35-21(28(40)41)13-33-29(34-15-32)36-9-4-5-10-36/h2-3,6-7,12,21H,4-5,8-11,13-15,32H2,1H3,(H,33,34)(H,35,38)(H,40,41)/t21-/m0/s1.
What are the key properties of (2S)-3-[[N-(aminomethyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
(2S)-3-[[N-(aminomethyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid has a molecular weight of 615.52 g/mol, XLogP of 3.39, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[N-(aminomethyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 70998958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).