2-[2-[[2-[3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzoxazole-5-carboxamide

C30H31F3N10O7S — CID 18718013

IUPAC2-[2-[[2-[3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzoxazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(CS(=O)(=O)Nc2ccc(C(F)(F)F)n(CC(=O)NC(CCCN=C(N)N)C(=O)c3nc4cc(C(N)=O)ccc4o3)c2=O)cc1
InChIInChI=1S/C30H31F3N10O7S/c31-30(32,33)22-10-8-19(42-51(48,49)14-15-3-5-16(6-4-15)25(34)35)28(47)43(22)13-23(44)40-18(2-1-11-39-29(37)38)24(45)27-41-20-12-17(26(36)46)7-9-21(20)50-27/h3-10,12,18,42H,1-2,11,13-14H2,(H3,34,35)(H2,36,46)(H,40,44)(H4,37,38,39)
InChIKeyKIXOEPOUNSUAAO-UHFFFAOYSA-N
MW732.70 g/mol
LogP0.75
Rot. Bonds15

About 2-[2-[[2-[3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzoxazole-5-carboxamide

2-[2-[[2-[3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzoxazole-5-carboxamide (PubChem CID 18718013) has the molecular formula C30H31F3N10O7S and a molecular weight of 732.70 g/mol. Its IUPAC name is 2-[2-[[2-[3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-[[2-[3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzoxazole-5-carboxamide
PubChem CID18718013
Molecular FormulaC30H31F3N10O7S
Molecular Weight732.70 g/mol
Exact Mass732.20
IUPAC Name2-[2-[[2-[3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzoxazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(CS(=O)(=O)Nc2ccc(C(F)(F)F)n(CC(=O)NC(CCCN=C(N)N)C(=O)c3nc4cc(C(N)=O)ccc4o3)c2=O)cc1
InChIInChI=1S/C30H31F3N10O7S/c31-30(32,33)22-10-8-19(42-51(48,49)14-15-3-5-16(6-4-15)25(34)35)28(47)43(22)13-23(44)40-18(2-1-11-39-29(37)38)24(45)27-41-20-12-17(26(36)46)7-9-21(20)50-27/h3-10,12,18,42H,1-2,11,13-14H2,(H3,34,35)(H2,36,46)(H,40,44)(H4,37,38,39)
InChIKeyKIXOEPOUNSUAAO-UHFFFAOYSA-N
XLogP0.75
TPSA297.73 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.70
LogP ≤ 50.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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-[2-[[2-[3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-[2-[[2-[3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzoxazole-5-carboxamide (CID 18718013) is 2-[2-[[2-[3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-[2-[[2-[3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-[2-[[2-[3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzoxazole-5-carboxamide is [H]/N=C(\N)c1ccc(CS(=O)(=O)Nc2ccc(C(F)(F)F)n(CC(=O)NC(CCCN=C(N)N)C(=O)c3nc4cc(C(N)=O)ccc4o3)c2=O)cc1.
What is the InChIKey of 2-[2-[[2-[3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzoxazole-5-carboxamide?
The InChIKey is KIXOEPOUNSUAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N10O7S/c31-30(32,33)22-10-8-19(42-51(48,49)14-15-3-5-16(6-4-15)25(34)35)28(47)43(22)13-23(44)40-18(2-1-11-39-29(37)38)24(45)27-41-20-12-17(26(36)46)7-9-21(20)50-27/h3-10,12,18,42H,1-2,11,13-14H2,(H3,34,35)(H2,36,46)(H,40,44)(H4,37,38,39).
What are the key properties of 2-[2-[[2-[3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzoxazole-5-carboxamide?
2-[2-[[2-[3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzoxazole-5-carboxamide has a molecular weight of 732.70 g/mol, XLogP of 0.75, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 18718013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).