N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide

C32H36F3N7O4 — CID 122193304

IUPACN-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
SMILES[H]/N=C(\N)c1ccc(C[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c2ccccc2)cc1
InChIInChI=1S/C32H36F3N7O4/c33-32(34,35)23-15-13-22(14-16-23)29(44)41-25(18-19-9-11-21(12-10-19)27(37)38)31(46)40-24(8-4-5-17-36)30(45)42-26(28(39)43)20-6-2-1-3-7-20/h1-3,6-7,9-16,24-26H,4-5,8,17-18,36H2,(H3,37,38)(H2,39,43)(H,40,46)(H,41,44)(H,42,45)/t24-,25-,26-/m0/s1
InChIKeyDGQCZOGJXKOYFC-GSDHBNRESA-N
MW639.68 g/mol
LogP2.29
Rot. Bonds15

About N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide

N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 122193304) has the molecular formula C32H36F3N7O4 and a molecular weight of 639.68 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID122193304
Molecular FormulaC32H36F3N7O4
Molecular Weight639.68 g/mol
Exact Mass639.28
IUPAC NameN-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
SMILES[H]/N=C(\N)c1ccc(C[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c2ccccc2)cc1
InChIInChI=1S/C32H36F3N7O4/c33-32(34,35)23-15-13-22(14-16-23)29(44)41-25(18-19-9-11-21(12-10-19)27(37)38)31(46)40-24(8-4-5-17-36)30(45)42-26(28(39)43)20-6-2-1-3-7-20/h1-3,6-7,9-16,24-26H,4-5,8,17-18,36H2,(H3,37,38)(H2,39,43)(H,40,46)(H,41,44)(H,42,45)/t24-,25-,26-/m0/s1
InChIKeyDGQCZOGJXKOYFC-GSDHBNRESA-N
XLogP2.29
TPSA206.28 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.68
LogP ≤ 52.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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 N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide (CID 122193304) is N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide is [H]/N=C(\N)c1ccc(C[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c2ccccc2)cc1.
What is the InChIKey of N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is DGQCZOGJXKOYFC-GSDHBNRESA-N. The full InChI is InChI=1S/C32H36F3N7O4/c33-32(34,35)23-15-13-22(14-16-23)29(44)41-25(18-19-9-11-21(12-10-19)27(37)38)31(46)40-24(8-4-5-17-36)30(45)42-26(28(39)43)20-6-2-1-3-7-20/h1-3,6-7,9-16,24-26H,4-5,8,17-18,36H2,(H3,37,38)(H2,39,43)(H,40,46)(H,41,44)(H,42,45)/t24-,25-,26-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 639.68 g/mol, XLogP of 2.29, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 122193304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).