(2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide

C25H31F6N7O3 — CID 59366775

IUPAC(2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide
SMILESNCCN(CCN)NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H31F6N7O3/c26-24(27,28)16-6-4-15(5-7-16)12-20(23(41)35-18-3-1-2-17(13-18)25(29,30)31)36-22(40)19(34)14-21(39)37-38(10-8-32)11-9-33/h1-7,13,19-20H,8-12,14,32-34H2,(H,35,41)(H,36,40)(H,37,39)/t19-,20-/m0/s1
InChIKeyXUWXWWQZZDGZHK-PMACEKPBSA-N
MW591.56 g/mol
LogP1.36
Rot. Bonds13

About (2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide

(2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide (PubChem CID 59366775) has the molecular formula C25H31F6N7O3 and a molecular weight of 591.56 g/mol. Its IUPAC name is (2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide
PubChem CID59366775
Molecular FormulaC25H31F6N7O3
Molecular Weight591.56 g/mol
Exact Mass591.24
IUPAC Name(2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide
SMILESNCCN(CCN)NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H31F6N7O3/c26-24(27,28)16-6-4-15(5-7-16)12-20(23(41)35-18-3-1-2-17(13-18)25(29,30)31)36-22(40)19(34)14-21(39)37-38(10-8-32)11-9-33/h1-7,13,19-20H,8-12,14,32-34H2,(H,35,41)(H,36,40)(H,37,39)/t19-,20-/m0/s1
InChIKeyXUWXWWQZZDGZHK-PMACEKPBSA-N
XLogP1.36
TPSA168.60 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.56
LogP ≤ 51.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide?
The IUPAC name of (2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide (CID 59366775) is (2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide?
The canonical SMILES for (2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide is NCCN(CCN)NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide?
The InChIKey is XUWXWWQZZDGZHK-PMACEKPBSA-N. The full InChI is InChI=1S/C25H31F6N7O3/c26-24(27,28)16-6-4-15(5-7-16)12-20(23(41)35-18-3-1-2-17(13-18)25(29,30)31)36-22(40)19(34)14-21(39)37-38(10-8-32)11-9-33/h1-7,13,19-20H,8-12,14,32-34H2,(H,35,41)(H,36,40)(H,37,39)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide?
(2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide has a molecular weight of 591.56 g/mol, XLogP of 1.36, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide is sourced from PubChem (CID 59366775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).