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

C28H28Cl2N6O5 — CID 118288539

IUPAC(2S)-2-[[2-(7,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid
SMILESN#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)C1=CC3=CC=CCC3O1)C2)C(=O)O)N1CCCC1
InChIInChI=1S/C28H28Cl2N6O5/c29-19-11-17-14-36(26(38)22-12-16-5-1-2-6-21(16)41-22)10-7-18(17)24(30)23(19)25(37)34-20(27(39)40)13-32-28(33-15-31)35-8-3-4-9-35/h1-2,5,11-12,20-21H,3-4,6-10,13-14H2,(H,32,33)(H,34,37)(H,39,40)/t20-,21?/m0/s1
InChIKeyNFDPOEVFHOIZRX-BGERDNNASA-N
MW599.48 g/mol
LogP2.75
Rot. Bonds6

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

(2S)-2-[[2-(7,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid (PubChem CID 118288539) has the molecular formula C28H28Cl2N6O5 and a molecular weight of 599.48 g/mol. Its IUPAC name is (2S)-2-[[2-(7,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(7,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid
PubChem CID118288539
Molecular FormulaC28H28Cl2N6O5
Molecular Weight599.48 g/mol
Exact Mass598.15
IUPAC Name(2S)-2-[[2-(7,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid
SMILESN#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)C1=CC3=CC=CCC3O1)C2)C(=O)O)N1CCCC1
InChIInChI=1S/C28H28Cl2N6O5/c29-19-11-17-14-36(26(38)22-12-16-5-1-2-6-21(16)41-22)10-7-18(17)24(30)23(19)25(37)34-20(27(39)40)13-32-28(33-15-31)35-8-3-4-9-35/h1-2,5,11-12,20-21H,3-4,6-10,13-14H2,(H,32,33)(H,34,37)(H,39,40)/t20-,21?/m0/s1
InChIKeyNFDPOEVFHOIZRX-BGERDNNASA-N
XLogP2.75
TPSA147.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.48
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-2-[[2-(7,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(7,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(7,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid (CID 118288539) is (2S)-2-[[2-(7,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(7,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(7,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid is N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)C1=CC3=CC=CCC3O1)C2)C(=O)O)N1CCCC1.
What is the InChIKey of (2S)-2-[[2-(7,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid?
The InChIKey is NFDPOEVFHOIZRX-BGERDNNASA-N. The full InChI is InChI=1S/C28H28Cl2N6O5/c29-19-11-17-14-36(26(38)22-12-16-5-1-2-6-21(16)41-22)10-7-18(17)24(30)23(19)25(37)34-20(27(39)40)13-32-28(33-15-31)35-8-3-4-9-35/h1-2,5,11-12,20-21H,3-4,6-10,13-14H2,(H,32,33)(H,34,37)(H,39,40)/t20-,21?/m0/s1.
What are the key properties of (2S)-2-[[2-(7,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid?
(2S)-2-[[2-(7,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid has a molecular weight of 599.48 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(7,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid is sourced from PubChem (CID 118288539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).