2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C33H34Cl2F2N6O4S — CID 77183357

IUPAC2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCOc1cc(C(C)(C)c2cnc(SCc3c(F)cc(C(=O)NC(CCCN=C(N)N)C(=O)O)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C33H34Cl2F2N6O4S/c1-33(2,19-6-11-23(34)27(15-19)47-3)28-16-41-32(43(28)21-9-7-20(36)8-10-21)48-17-22-24(35)13-18(14-25(22)37)29(44)42-26(30(45)46)5-4-12-40-31(38)39/h6-11,13-16,26H,4-5,12,17H2,1-3H3,(H,42,44)(H,45,46)(H4,38,39,40)
InChIKeyPDVULZSXTCGGMS-UHFFFAOYSA-N
MW719.64 g/mol
LogP6.32
Rot. Bonds14

About 2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 77183357) has the molecular formula C33H34Cl2F2N6O4S and a molecular weight of 719.64 g/mol. Its IUPAC name is 2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID77183357
Molecular FormulaC33H34Cl2F2N6O4S
Molecular Weight719.64 g/mol
Exact Mass718.17
IUPAC Name2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCOc1cc(C(C)(C)c2cnc(SCc3c(F)cc(C(=O)NC(CCCN=C(N)N)C(=O)O)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C33H34Cl2F2N6O4S/c1-33(2,19-6-11-23(34)27(15-19)47-3)28-16-41-32(43(28)21-9-7-20(36)8-10-21)48-17-22-24(35)13-18(14-25(22)37)29(44)42-26(30(45)46)5-4-12-40-31(38)39/h6-11,13-16,26H,4-5,12,17H2,1-3H3,(H,42,44)(H,45,46)(H4,38,39,40)
InChIKeyPDVULZSXTCGGMS-UHFFFAOYSA-N
XLogP6.32
TPSA157.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.64
LogP ≤ 56.32
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of 2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 77183357) is 2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for 2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for 2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(C(=O)NC(CCCN=C(N)N)C(=O)O)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl.
What is the InChIKey of 2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is PDVULZSXTCGGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2F2N6O4S/c1-33(2,19-6-11-23(34)27(15-19)47-3)28-16-41-32(43(28)21-9-7-20(36)8-10-21)48-17-22-24(35)13-18(14-25(22)37)29(44)42-26(30(45)46)5-4-12-40-31(38)39/h6-11,13-16,26H,4-5,12,17H2,1-3H3,(H,42,44)(H,45,46)(H4,38,39,40).
What are the key properties of 2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 719.64 g/mol, XLogP of 6.32, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 77183357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).