methyl (2S)-2-[[6-[4-(diaminomethylideneamino)butoxy]-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate

C27H35FN6O4 — CID 172677805

IUPACmethyl (2S)-2-[[6-[4-(diaminomethylideneamino)butoxy]-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2cc(OCCCCN=C(N)N)ccc12)C(C)(C)C
InChIInChI=1S/C27H35FN6O4/c1-27(2,3)23(25(36)37-4)32-24(35)22-20-12-11-19(38-14-6-5-13-31-26(29)30)15-21(20)34(33-22)16-17-7-9-18(28)10-8-17/h7-12,15,23H,5-6,13-14,16H2,1-4H3,(H,32,35)(H4,29,30,31)/t23-/m1/s1
InChIKeyWMOAPWVQPPIAFY-HSZRJFAPSA-N
MW526.61 g/mol
LogP2.97
Rot. Bonds11

About methyl (2S)-2-[[6-[4-(diaminomethylideneamino)butoxy]-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate

methyl (2S)-2-[[6-[4-(diaminomethylideneamino)butoxy]-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate (PubChem CID 172677805) has the molecular formula C27H35FN6O4 and a molecular weight of 526.61 g/mol. Its IUPAC name is methyl (2S)-2-[[6-[4-(diaminomethylideneamino)butoxy]-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[6-[4-(diaminomethylideneamino)butoxy]-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate
PubChem CID172677805
Molecular FormulaC27H35FN6O4
Molecular Weight526.61 g/mol
Exact Mass526.27
IUPAC Namemethyl (2S)-2-[[6-[4-(diaminomethylideneamino)butoxy]-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2cc(OCCCCN=C(N)N)ccc12)C(C)(C)C
InChIInChI=1S/C27H35FN6O4/c1-27(2,3)23(25(36)37-4)32-24(35)22-20-12-11-19(38-14-6-5-13-31-26(29)30)15-21(20)34(33-22)16-17-7-9-18(28)10-8-17/h7-12,15,23H,5-6,13-14,16H2,1-4H3,(H,32,35)(H4,29,30,31)/t23-/m1/s1
InChIKeyWMOAPWVQPPIAFY-HSZRJFAPSA-N
XLogP2.97
TPSA146.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 9867783
CID 9867783
CID 46233590
CID 46233590
CID 46233633
CID 46233633
CID 46233634
CID 46233634
CID 71009660
CID 71009660
CID 71009701
CID 71009701
CID 71042477
CID 71042477
CID 130299566
CID 130299566
CID 130299620
CID 130299620
CID 16028240
CID 16028240
CID 11958693
CID 11958693
CID 130299508
CID 130299508

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[6-[4-(diaminomethylideneamino)butoxy]-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate?
The IUPAC name of methyl (2S)-2-[[6-[4-(diaminomethylideneamino)butoxy]-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate (CID 172677805) is methyl (2S)-2-[[6-[4-(diaminomethylideneamino)butoxy]-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[6-[4-(diaminomethylideneamino)butoxy]-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2S)-2-[[6-[4-(diaminomethylideneamino)butoxy]-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate is COC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2cc(OCCCCN=C(N)N)ccc12)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[6-[4-(diaminomethylideneamino)butoxy]-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate?
The InChIKey is WMOAPWVQPPIAFY-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H35FN6O4/c1-27(2,3)23(25(36)37-4)32-24(35)22-20-12-11-19(38-14-6-5-13-31-26(29)30)15-21(20)34(33-22)16-17-7-9-18(28)10-8-17/h7-12,15,23H,5-6,13-14,16H2,1-4H3,(H,32,35)(H4,29,30,31)/t23-/m1/s1.
What are the key properties of methyl (2S)-2-[[6-[4-(diaminomethylideneamino)butoxy]-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate?
methyl (2S)-2-[[6-[4-(diaminomethylideneamino)butoxy]-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate has a molecular weight of 526.61 g/mol, XLogP of 2.97, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[6-[4-(diaminomethylideneamino)butoxy]-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 172677805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).