[2-[4-[2-[[4-[carbamimidoyl(methoxycarbonyl)amino]benzoyl]amino]acetyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetyl] 2,2,2-trifluoroacetate

C31H35F3N10O9 — CID 57144702

IUPAC[2-[4-[2-[[4-[carbamimidoyl(methoxycarbonyl)amino]benzoyl]amino]acetyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetyl] 2,2,2-trifluoroacetate
SMILES[H]/N=C(\N)N(C(=O)OC)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)OC(=O)C(F)(F)F)C(=O)C2CCCNC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C31H35F3N10O9/c1-52-30(51)44(29(37)38)20-10-6-18(7-11-20)25(48)40-15-22(45)43-14-13-42(16-23(46)53-27(50)31(32,33)34)26(49)21(43)3-2-12-39-24(47)17-4-8-19(9-5-17)41-28(35)36/h4-11,21H,2-3,12-16H2,1H3,(H3,37,38)(H,39,47)(H,40,48)(H4,35,36,41)
InChIKeyWRDOVRNXZYQEDW-UHFFFAOYSA-N
MW748.68 g/mol
LogP-0.33
Rot. Bonds12

About [2-[4-[2-[[4-[carbamimidoyl(methoxycarbonyl)amino]benzoyl]amino]acetyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetyl] 2,2,2-trifluoroacetate

[2-[4-[2-[[4-[carbamimidoyl(methoxycarbonyl)amino]benzoyl]amino]acetyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetyl] 2,2,2-trifluoroacetate (PubChem CID 57144702) has the molecular formula C31H35F3N10O9 and a molecular weight of 748.68 g/mol. Its IUPAC name is [2-[4-[2-[[4-[carbamimidoyl(methoxycarbonyl)amino]benzoyl]amino]acetyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[4-[2-[[4-[carbamimidoyl(methoxycarbonyl)amino]benzoyl]amino]acetyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetyl] 2,2,2-trifluoroacetate
PubChem CID57144702
Molecular FormulaC31H35F3N10O9
Molecular Weight748.68 g/mol
Exact Mass748.25
IUPAC Name[2-[4-[2-[[4-[carbamimidoyl(methoxycarbonyl)amino]benzoyl]amino]acetyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetyl] 2,2,2-trifluoroacetate
SMILES[H]/N=C(\N)N(C(=O)OC)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)OC(=O)C(F)(F)F)C(=O)C2CCCNC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C31H35F3N10O9/c1-52-30(51)44(29(37)38)20-10-6-18(7-11-20)25(48)40-15-22(45)43-14-13-42(16-23(46)53-27(50)31(32,33)34)26(49)21(43)3-2-12-39-24(47)17-4-8-19(9-5-17)41-28(35)36/h4-11,21H,2-3,12-16H2,1H3,(H3,37,38)(H,39,47)(H,40,48)(H4,35,36,41)
InChIKeyWRDOVRNXZYQEDW-UHFFFAOYSA-N
XLogP-0.33
TPSA286.00 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.68
LogP ≤ 5-0.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-[4-[2-[[4-[carbamimidoyl(methoxycarbonyl)amino]benzoyl]amino]acetyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[4-[2-[[4-[carbamimidoyl(methoxycarbonyl)amino]benzoyl]amino]acetyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetyl] 2,2,2-trifluoroacetate (CID 57144702) is [2-[4-[2-[[4-[carbamimidoyl(methoxycarbonyl)amino]benzoyl]amino]acetyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[4-[2-[[4-[carbamimidoyl(methoxycarbonyl)amino]benzoyl]amino]acetyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[4-[2-[[4-[carbamimidoyl(methoxycarbonyl)amino]benzoyl]amino]acetyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetyl] 2,2,2-trifluoroacetate is [H]/N=C(\N)N(C(=O)OC)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)OC(=O)C(F)(F)F)C(=O)C2CCCNC(=O)c2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of [2-[4-[2-[[4-[carbamimidoyl(methoxycarbonyl)amino]benzoyl]amino]acetyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is WRDOVRNXZYQEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N10O9/c1-52-30(51)44(29(37)38)20-10-6-18(7-11-20)25(48)40-15-22(45)43-14-13-42(16-23(46)53-27(50)31(32,33)34)26(49)21(43)3-2-12-39-24(47)17-4-8-19(9-5-17)41-28(35)36/h4-11,21H,2-3,12-16H2,1H3,(H3,37,38)(H,39,47)(H,40,48)(H4,35,36,41).
What are the key properties of [2-[4-[2-[[4-[carbamimidoyl(methoxycarbonyl)amino]benzoyl]amino]acetyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetyl] 2,2,2-trifluoroacetate?
[2-[4-[2-[[4-[carbamimidoyl(methoxycarbonyl)amino]benzoyl]amino]acetyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 748.68 g/mol, XLogP of -0.33, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-[[4-[carbamimidoyl(methoxycarbonyl)amino]benzoyl]amino]acetyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 57144702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).