2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid

C37H39F3N10O8 — CID 70046773

IUPAC2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid
SMILESCOc1ccc(CC(NC(=O)c2ccc(Nc3noc(C(F)(F)F)n3)cc2)C(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCCNC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C37H39F3N10O8/c1-57-26-14-4-21(5-15-26)19-27(46-31(54)23-8-12-25(13-9-23)45-36-47-34(58-48-36)37(38,39)40)32(55)50-18-17-49(20-29(51)52)33(56)28(50)3-2-16-43-30(53)22-6-10-24(11-7-22)44-35(41)42/h4-15,27-28H,2-3,16-20H2,1H3,(H,43,53)(H,45,48)(H,46,54)(H,51,52)(H4,41,42,44)/t27?,28-/m0/s1
InChIKeyLAVOHLRQTFFRDN-CPRJBALCSA-N
MW808.78 g/mol
LogP2.42
Rot. Bonds16

About 2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid

2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid (PubChem CID 70046773) has the molecular formula C37H39F3N10O8 and a molecular weight of 808.78 g/mol. Its IUPAC name is 2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid
PubChem CID70046773
Molecular FormulaC37H39F3N10O8
Molecular Weight808.78 g/mol
Exact Mass808.29
IUPAC Name2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid
SMILESCOc1ccc(CC(NC(=O)c2ccc(Nc3noc(C(F)(F)F)n3)cc2)C(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCCNC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C37H39F3N10O8/c1-57-26-14-4-21(5-15-26)19-27(46-31(54)23-8-12-25(13-9-23)45-36-47-34(58-48-36)37(38,39)40)32(55)50-18-17-49(20-29(51)52)33(56)28(50)3-2-16-43-30(53)22-6-10-24(11-7-22)44-35(41)42/h4-15,27-28H,2-3,16-20H2,1H3,(H,43,53)(H,45,48)(H,46,54)(H,51,52)(H4,41,42,44)/t27?,28-/m0/s1
InChIKeyLAVOHLRQTFFRDN-CPRJBALCSA-N
XLogP2.42
TPSA260.70 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.78
LogP ≤ 52.42
H-Bond Donors ≤ 56
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-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid (CID 70046773) is 2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid is COc1ccc(CC(NC(=O)c2ccc(Nc3noc(C(F)(F)F)n3)cc2)C(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCCNC(=O)c2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of 2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid?
The InChIKey is LAVOHLRQTFFRDN-CPRJBALCSA-N. The full InChI is InChI=1S/C37H39F3N10O8/c1-57-26-14-4-21(5-15-26)19-27(46-31(54)23-8-12-25(13-9-23)45-36-47-34(58-48-36)37(38,39)40)32(55)50-18-17-49(20-29(51)52)33(56)28(50)3-2-16-43-30(53)22-6-10-24(11-7-22)44-35(41)42/h4-15,27-28H,2-3,16-20H2,1H3,(H,43,53)(H,45,48)(H,46,54)(H,51,52)(H4,41,42,44)/t27?,28-/m0/s1.
What are the key properties of 2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid?
2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 808.78 g/mol, XLogP of 2.42, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 70046773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).