(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(3Z)-2-imino-3-pyrrol-2-ylidenepropanoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

C26H26Cl2N8O4 — CID 129141654

IUPAC(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(3Z)-2-imino-3-pyrrol-2-ylidenepropanoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\C=C1\C=CC=N1)C(=O)N1CCc2c(cc(Cl)c(C(=O)N[C@@H](C/N=C(\NC#N)N3CCCC3)C(=O)O)c2Cl)C1
InChIInChI=1S/C26H26Cl2N8O4/c27-18-10-15-13-36(24(38)19(30)11-16-4-3-6-31-16)9-5-17(15)22(28)21(18)23(37)34-20(25(39)40)12-32-26(33-14-29)35-7-1-2-8-35/h3-4,6,10-11,20,30H,1-2,5,7-9,12-13H2,(H,32,33)(H,34,37)(H,39,40)/b16-11-,30-19+/t20-/m0/s1
InChIKeyZQXYXNYNTCDQPZ-DFAFKXOGSA-N
MW585.45 g/mol
LogP2.13
Rot. Bonds7

About (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(3Z)-2-imino-3-pyrrol-2-ylidenepropanoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(3Z)-2-imino-3-pyrrol-2-ylidenepropanoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (PubChem CID 129141654) has the molecular formula C26H26Cl2N8O4 and a molecular weight of 585.45 g/mol. Its IUPAC name is (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(3Z)-2-imino-3-pyrrol-2-ylidenepropanoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(3Z)-2-imino-3-pyrrol-2-ylidenepropanoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
PubChem CID129141654
Molecular FormulaC26H26Cl2N8O4
Molecular Weight585.45 g/mol
Exact Mass584.15
IUPAC Name(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(3Z)-2-imino-3-pyrrol-2-ylidenepropanoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\C=C1\C=CC=N1)C(=O)N1CCc2c(cc(Cl)c(C(=O)N[C@@H](C/N=C(\NC#N)N3CCCC3)C(=O)O)c2Cl)C1
InChIInChI=1S/C26H26Cl2N8O4/c27-18-10-15-13-36(24(38)19(30)11-16-4-3-6-31-16)9-5-17(15)22(28)21(18)23(37)34-20(25(39)40)12-32-26(33-14-29)35-7-1-2-8-35/h3-4,6,10-11,20,30H,1-2,5,7-9,12-13H2,(H,32,33)(H,34,37)(H,39,40)/b16-11-,30-19+/t20-/m0/s1
InChIKeyZQXYXNYNTCDQPZ-DFAFKXOGSA-N
XLogP2.13
TPSA174.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.45
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(3Z)-2-imino-3-pyrrol-2-ylidenepropanoyl]-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-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(3Z)-2-imino-3-pyrrol-2-ylidenepropanoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(3Z)-2-imino-3-pyrrol-2-ylidenepropanoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (CID 129141654) is (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(3Z)-2-imino-3-pyrrol-2-ylidenepropanoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(3Z)-2-imino-3-pyrrol-2-ylidenepropanoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(3Z)-2-imino-3-pyrrol-2-ylidenepropanoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is [H]/N=C(\C=C1\C=CC=N1)C(=O)N1CCc2c(cc(Cl)c(C(=O)N[C@@H](C/N=C(\NC#N)N3CCCC3)C(=O)O)c2Cl)C1.
What is the InChIKey of (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(3Z)-2-imino-3-pyrrol-2-ylidenepropanoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The InChIKey is ZQXYXNYNTCDQPZ-DFAFKXOGSA-N. The full InChI is InChI=1S/C26H26Cl2N8O4/c27-18-10-15-13-36(24(38)19(30)11-16-4-3-6-31-16)9-5-17(15)22(28)21(18)23(37)34-20(25(39)40)12-32-26(33-14-29)35-7-1-2-8-35/h3-4,6,10-11,20,30H,1-2,5,7-9,12-13H2,(H,32,33)(H,34,37)(H,39,40)/b16-11-,30-19+/t20-/m0/s1.
What are the key properties of (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(3Z)-2-imino-3-pyrrol-2-ylidenepropanoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(3Z)-2-imino-3-pyrrol-2-ylidenepropanoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid has a molecular weight of 585.45 g/mol, XLogP of 2.13, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(3Z)-2-imino-3-pyrrol-2-ylidenepropanoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 129141654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).