(2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-(2-naphthalen-2-ylacetyl)amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid

C29H34F3N7O5 — CID 67615147

IUPAC(2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-(2-naphthalen-2-ylacetyl)amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)NCc1ccc(CN(C(=O)Cc2ccc3ccccc3c2)[C@H](CCCN=C(N)N)C(N)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33N7O3.C2HF3O2/c28-25(36)23(6-3-13-32-26(29)30)34(17-19-9-7-18(8-10-19)16-33-27(31)37)24(35)15-20-11-12-21-4-1-2-5-22(21)14-20;3-2(4,5)1(6)7/h1-2,4-5,7-12,14,23H,3,6,13,15-17H2,(H2,28,36)(H4,29,30,32)(H3,31,33,37);(H,6,7)/t23-;/m1./s1
InChIKeyGZRHKGLZKJYSIL-GNAFDRTKSA-N
MW617.63 g/mol
LogP2.12
Rot. Bonds12

About (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-(2-naphthalen-2-ylacetyl)amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid

(2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-(2-naphthalen-2-ylacetyl)amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 67615147) has the molecular formula C29H34F3N7O5 and a molecular weight of 617.63 g/mol. Its IUPAC name is (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-(2-naphthalen-2-ylacetyl)amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-(2-naphthalen-2-ylacetyl)amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid
PubChem CID67615147
Molecular FormulaC29H34F3N7O5
Molecular Weight617.63 g/mol
Exact Mass617.26
IUPAC Name(2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-(2-naphthalen-2-ylacetyl)amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)NCc1ccc(CN(C(=O)Cc2ccc3ccccc3c2)[C@H](CCCN=C(N)N)C(N)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33N7O3.C2HF3O2/c28-25(36)23(6-3-13-32-26(29)30)34(17-19-9-7-18(8-10-19)16-33-27(31)37)24(35)15-20-11-12-21-4-1-2-5-22(21)14-20;3-2(4,5)1(6)7/h1-2,4-5,7-12,14,23H,3,6,13,15-17H2,(H2,28,36)(H4,29,30,32)(H3,31,33,37);(H,6,7)/t23-;/m1./s1
InChIKeyGZRHKGLZKJYSIL-GNAFDRTKSA-N
XLogP2.12
TPSA220.22 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.63
LogP ≤ 52.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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 (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-(2-naphthalen-2-ylacetyl)amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-(2-naphthalen-2-ylacetyl)amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid (CID 67615147) is (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-(2-naphthalen-2-ylacetyl)amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-(2-naphthalen-2-ylacetyl)amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-(2-naphthalen-2-ylacetyl)amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid is NC(=O)NCc1ccc(CN(C(=O)Cc2ccc3ccccc3c2)[C@H](CCCN=C(N)N)C(N)=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-(2-naphthalen-2-ylacetyl)amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is GZRHKGLZKJYSIL-GNAFDRTKSA-N. The full InChI is InChI=1S/C27H33N7O3.C2HF3O2/c28-25(36)23(6-3-13-32-26(29)30)34(17-19-9-7-18(8-10-19)16-33-27(31)37)24(35)15-20-11-12-21-4-1-2-5-22(21)14-20;3-2(4,5)1(6)7/h1-2,4-5,7-12,14,23H,3,6,13,15-17H2,(H2,28,36)(H4,29,30,32)(H3,31,33,37);(H,6,7)/t23-;/m1./s1.
What are the key properties of (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-(2-naphthalen-2-ylacetyl)amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid?
(2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-(2-naphthalen-2-ylacetyl)amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 617.63 g/mol, XLogP of 2.12, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-(2-naphthalen-2-ylacetyl)amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67615147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).