(2R)-3-[[4-[[N-[N'-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C32H34F3N5O5 — CID 67489131

IUPAC(2R)-3-[[4-[[N-[N'-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESNCN=C(Nc1ccc(OC(F)(F)F)cc1)N(Cc1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1)c1ccc(C2=CCCCC2)cc1
InChIInChI=1S/C32H34F3N5O5/c33-32(34,35)45-27-16-12-25(13-17-27)39-31(38-20-36)40(26-14-10-23(11-15-26)22-4-2-1-3-5-22)19-21-6-8-24(9-7-21)29(42)37-18-28(41)30(43)44/h4,6-17,28,41H,1-3,5,18-20,36H2,(H,37,42)(H,38,39)(H,43,44)/t28-/m1/s1
InChIKeyKTCIWNASDSCOID-MUUNZHRXSA-N
MW625.65 g/mol
LogP5.11
Rot. Bonds11

About (2R)-3-[[4-[[N-[N'-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[N-[N'-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 67489131) has the molecular formula C32H34F3N5O5 and a molecular weight of 625.65 g/mol. Its IUPAC name is (2R)-3-[[4-[[N-[N'-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-[[N-[N'-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID67489131
Molecular FormulaC32H34F3N5O5
Molecular Weight625.65 g/mol
Exact Mass625.25
IUPAC Name(2R)-3-[[4-[[N-[N'-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESNCN=C(Nc1ccc(OC(F)(F)F)cc1)N(Cc1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1)c1ccc(C2=CCCCC2)cc1
InChIInChI=1S/C32H34F3N5O5/c33-32(34,35)45-27-16-12-25(13-17-27)39-31(38-20-36)40(26-14-10-23(11-15-26)22-4-2-1-3-5-22)19-21-6-8-24(9-7-21)29(42)37-18-28(41)30(43)44/h4,6-17,28,41H,1-3,5,18-20,36H2,(H,37,42)(H,38,39)(H,43,44)/t28-/m1/s1
InChIKeyKTCIWNASDSCOID-MUUNZHRXSA-N
XLogP5.11
TPSA149.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.65
LogP ≤ 55.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (2R)-3-[[4-[[N-[N'-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-[[N-[N'-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 67489131) is (2R)-3-[[4-[[N-[N'-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-[[N-[N'-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-[[N-[N'-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is NCN=C(Nc1ccc(OC(F)(F)F)cc1)N(Cc1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1)c1ccc(C2=CCCCC2)cc1.
What is the InChIKey of (2R)-3-[[4-[[N-[N'-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is KTCIWNASDSCOID-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H34F3N5O5/c33-32(34,35)45-27-16-12-25(13-17-27)39-31(38-20-36)40(26-14-10-23(11-15-26)22-4-2-1-3-5-22)19-21-6-8-24(9-7-21)29(42)37-18-28(41)30(43)44/h4,6-17,28,41H,1-3,5,18-20,36H2,(H,37,42)(H,38,39)(H,43,44)/t28-/m1/s1.
What are the key properties of (2R)-3-[[4-[[N-[N'-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-[[N-[N'-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 625.65 g/mol, XLogP of 5.11, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[[N-[N'-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 67489131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).