(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

C26H27Cl2N7O6 — CID 70647014

IUPAC(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
SMILESNN/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/C26H27Cl2N7O6/c27-17-8-14-11-34(24(38)19-9-13-2-1-5-30-23(13)41-19)7-4-16(14)21(28)20(17)22(37)32-18(25(39)40)10-31-26(33-29)35-6-3-15(36)12-35/h1-2,5,8-9,15,18,36H,3-4,6-7,10-12,29H2,(H,31,33)(H,32,37)(H,39,40)/t15-,18-/m0/s1
InChIKeyYMZSORLUFMGYQO-YJBOKZPZSA-N
MW604.45 g/mol
LogP1.40
Rot. Bonds6

About (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

(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 (PubChem CID 70647014) has the molecular formula C26H27Cl2N7O6 and a molecular weight of 604.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70647014
Molecular FormulaC26H27Cl2N7O6
Molecular Weight604.45 g/mol
Exact Mass603.14
IUPAC Name(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
SMILESNN/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/C26H27Cl2N7O6/c27-17-8-14-11-34(24(38)19-9-13-2-1-5-30-23(13)41-19)7-4-16(14)21(28)20(17)22(37)32-18(25(39)40)10-31-26(33-29)35-6-3-15(36)12-35/h1-2,5,8-9,15,18,36H,3-4,6-7,10-12,29H2,(H,31,33)(H,32,37)(H,39,40)/t15-,18-/m0/s1
InChIKeyYMZSORLUFMGYQO-YJBOKZPZSA-N
XLogP1.40
TPSA186.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.45
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NN/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)-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?
The InChIKey is YMZSORLUFMGYQO-YJBOKZPZSA-N. The full InChI is InChI=1S/C26H27Cl2N7O6/c27-17-8-14-11-34(24(38)19-9-13-2-1-5-30-23(13)41-19)7-4-16(14)21(28)20(17)22(37)32-18(25(39)40)10-31-26(33-29)35-6-3-15(36)12-35/h1-2,5,8-9,15,18,36H,3-4,6-7,10-12,29H2,(H,31,33)(H,32,37)(H,39,40)/t15-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 604.45 g/mol, XLogP of 1.40, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70647014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).