(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

C50H49Cl4FN12O11 — CID 157199577

IUPAC(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
SMILESN#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc(CCC(O)c2cccc(O)c2)cc1Cl)C(=O)O)NCCF.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3cccnc3o1)C2)C(=O)O)N1CC[C@H](O)C1
InChIInChI=1S/C27H25Cl2N7O6.C23H24Cl2FN5O5/c28-18-8-15-11-35(25(39)20-9-14-2-1-5-31-24(14)42-20)7-4-17(15)22(29)21(18)23(38)34-19(26(40)41)10-32-27(33-13-30)36-6-3-16(37)12-36;24-16-8-13(4-5-19(33)14-2-1-3-15(32)10-14)9-17(25)20(16)21(34)31-18(22(35)36)11-29-23(30-12-27)28-7-6-26/h1-2,5,8-9,16,19,37H,3-4,6-7,10-12H2,(H,32,33)(H,34,38)(H,40,41);1-3,8-10,18-19,32-33H,4-7,11H2,(H,31,34)(H,35,36)(H2,28,29,30)/t16-,19-;18-,19?/m00/s1
InChIKeyAQQKKTSSGYMJLZ-GOUDSXPWSA-N
MW1154.82 g/mol
LogP4.54
Rot. Bonds17

About (2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (PubChem CID 157199577) has the molecular formula C50H49Cl4FN12O11 and a molecular weight of 1154.82 g/mol. Its IUPAC name is (2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
PubChem CID157199577
Molecular FormulaC50H49Cl4FN12O11
Molecular Weight1154.82 g/mol
Exact Mass1152.24
IUPAC Name(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
SMILESN#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc(CCC(O)c2cccc(O)c2)cc1Cl)C(=O)O)NCCF.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3cccnc3o1)C2)C(=O)O)N1CC[C@H](O)C1
InChIInChI=1S/C27H25Cl2N7O6.C23H24Cl2FN5O5/c28-18-8-15-11-35(25(39)20-9-14-2-1-5-31-24(14)42-20)7-4-17(15)22(29)21(18)23(38)34-19(26(40)41)10-32-27(33-13-30)36-6-3-16(37)12-36;24-16-8-13(4-5-19(33)14-2-1-3-15(32)10-14)9-17(25)20(16)21(34)31-18(22(35)36)11-29-23(30-12-27)28-7-6-26/h1-2,5,8-9,16,19,37H,3-4,6-7,10-12H2,(H,32,33)(H,34,38)(H,40,41);1-3,8-10,18-19,32-33H,4-7,11H2,(H,31,34)(H,35,36)(H2,28,29,30)/t16-,19-;18-,19?/m00/s1
InChIKeyAQQKKTSSGYMJLZ-GOUDSXPWSA-N
XLogP4.54
TPSA351.46 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001154.82
LogP ≤ 54.54
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

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)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
CID 11965032
(2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid
CID 58770288
(2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methylamino]propanoic acid
CID 68296161
(2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[hydrazinyl-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid
CID 70647014
(2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
CID 71022414
(2S)-2-[[5-chloro-2-(furo[2,3-b]pyridine-2-carbonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid
CID 117722654
(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
CID 117722655
(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
CID 129150168
(2S)-4-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid
CID 129153452
3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
CID 130255846
(2R)-2-amino-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid
CID 143797587
(2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid
CID 143797627

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (CID 157199577) is (2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc(CCC(O)c2cccc(O)c2)cc1Cl)C(=O)O)NCCF.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3cccnc3o1)C2)C(=O)O)N1CC[C@H](O)C1.
What is the InChIKey of (2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The InChIKey is AQQKKTSSGYMJLZ-GOUDSXPWSA-N. The full InChI is InChI=1S/C27H25Cl2N7O6.C23H24Cl2FN5O5/c28-18-8-15-11-35(25(39)20-9-14-2-1-5-31-24(14)42-20)7-4-17(15)22(29)21(18)23(38)34-19(26(40)41)10-32-27(33-13-30)36-6-3-16(37)12-36;24-16-8-13(4-5-19(33)14-2-1-3-15(32)10-14)9-17(25)20(16)21(34)31-18(22(35)36)11-29-23(30-12-27)28-7-6-26/h1-2,5,8-9,16,19,37H,3-4,6-7,10-12H2,(H,32,33)(H,34,38)(H,40,41);1-3,8-10,18-19,32-33H,4-7,11H2,(H,31,34)(H,35,36)(H2,28,29,30)/t16-,19-;18-,19?/m00/s1.
What are the key properties of (2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid has a molecular weight of 1154.82 g/mol, XLogP of 4.54, 17 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 157199577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).