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

C29H30Cl2N6O5 — CID 87723877

IUPAC(2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid
SMILESC[C@H]1CCN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)C2=CC4C=CC=CC4O2)C3)C(=O)O)NC#N)C1
InChIInChI=1S/C29H30Cl2N6O5/c1-16-6-8-37(13-16)29(34-15-32)33-12-21(28(40)41)35-26(38)24-20(30)10-18-14-36(9-7-19(18)25(24)31)27(39)23-11-17-4-2-3-5-22(17)42-23/h2-5,10-11,16-17,21-22H,6-9,12-14H2,1H3,(H,33,34)(H,35,38)(H,40,41)/t16-,17?,21-,22?/m0/s1
InChIKeyRBDDUCABLWONIH-JTOCGYEVSA-N
MW613.50 g/mol
LogP2.85
Rot. Bonds6

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

(2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid (PubChem CID 87723877) has the molecular formula C29H30Cl2N6O5 and a molecular weight of 613.50 g/mol. Its IUPAC name is (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid
PubChem CID87723877
Molecular FormulaC29H30Cl2N6O5
Molecular Weight613.50 g/mol
Exact Mass612.17
IUPAC Name(2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid
SMILESC[C@H]1CCN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)C2=CC4C=CC=CC4O2)C3)C(=O)O)NC#N)C1
InChIInChI=1S/C29H30Cl2N6O5/c1-16-6-8-37(13-16)29(34-15-32)33-12-21(28(40)41)35-26(38)24-20(30)10-18-14-36(9-7-19(18)25(24)31)27(39)23-11-17-4-2-3-5-22(17)42-23/h2-5,10-11,16-17,21-22H,6-9,12-14H2,1H3,(H,33,34)(H,35,38)(H,40,41)/t16-,17?,21-,22?/m0/s1
InChIKeyRBDDUCABLWONIH-JTOCGYEVSA-N
XLogP2.85
TPSA147.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.50
LogP ≤ 52.85
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-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid (CID 87723877) is (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid is C[C@H]1CCN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)C2=CC4C=CC=CC4O2)C3)C(=O)O)NC#N)C1.
What is the InChIKey of (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid?
The InChIKey is RBDDUCABLWONIH-JTOCGYEVSA-N. The full InChI is InChI=1S/C29H30Cl2N6O5/c1-16-6-8-37(13-16)29(34-15-32)33-12-21(28(40)41)35-26(38)24-20(30)10-18-14-36(9-7-19(18)25(24)31)27(39)23-11-17-4-2-3-5-22(17)42-23/h2-5,10-11,16-17,21-22H,6-9,12-14H2,1H3,(H,33,34)(H,35,38)(H,40,41)/t16-,17?,21-,22?/m0/s1.
What are the key properties of (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid?
(2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid has a molecular weight of 613.50 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid is sourced from PubChem (CID 87723877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).