(2S)-2-amino-N-[(2S)-1-[(1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]pentanamide;1,1,1-trifluoro-2-methylpropane

C21H35F3N4O3 — CID 169180657

IUPAC(2S)-2-amino-N-[(2S)-1-[(1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]pentanamide;1,1,1-trifluoro-2-methylpropane
SMILESCC(C)C(F)(F)F.CCC[C@H](N)C(=O)N[C@@H](C)C(=O)NC(CC1=CCCC=C1)C(N)=O
InChIInChI=1S/C17H28N4O3.C4H7F3/c1-3-7-13(18)17(24)20-11(2)16(23)21-14(15(19)22)10-12-8-5-4-6-9-12;1-3(2)4(5,6)7/h5,8-9,11,13-14H,3-4,6-7,10,18H2,1-2H3,(H2,19,22)(H,20,24)(H,21,23);3H,1-2H3/t11-,13-,14?;/m0./s1
InChIKeyHSIZNACXTIGAQV-JAUXAXKISA-N
MW448.53 g/mol
LogP2.46
Rot. Bonds9

About (2S)-2-amino-N-[(2S)-1-[(1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]pentanamide;1,1,1-trifluoro-2-methylpropane

(2S)-2-amino-N-[(2S)-1-[(1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]pentanamide;1,1,1-trifluoro-2-methylpropane (PubChem CID 169180657) has the molecular formula C21H35F3N4O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[(1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]pentanamide;1,1,1-trifluoro-2-methylpropane.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[(1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]pentanamide;1,1,1-trifluoro-2-methylpropane
PubChem CID169180657
Molecular FormulaC21H35F3N4O3
Molecular Weight448.53 g/mol
Exact Mass448.27
IUPAC Name(2S)-2-amino-N-[(2S)-1-[(1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]pentanamide;1,1,1-trifluoro-2-methylpropane
SMILESCC(C)C(F)(F)F.CCC[C@H](N)C(=O)N[C@@H](C)C(=O)NC(CC1=CCCC=C1)C(N)=O
InChIInChI=1S/C17H28N4O3.C4H7F3/c1-3-7-13(18)17(24)20-11(2)16(23)21-14(15(19)22)10-12-8-5-4-6-9-12;1-3(2)4(5,6)7/h5,8-9,11,13-14H,3-4,6-7,10,18H2,1-2H3,(H2,19,22)(H,20,24)(H,21,23);3H,1-2H3/t11-,13-,14?;/m0./s1
InChIKeyHSIZNACXTIGAQV-JAUXAXKISA-N
XLogP2.46
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-[(2S)-1-[(1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]pentanamide;1,1,1-trifluoro-2-methylpropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[(1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]pentanamide;1,1,1-trifluoro-2-methylpropane?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[(1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]pentanamide;1,1,1-trifluoro-2-methylpropane (CID 169180657) is (2S)-2-amino-N-[(2S)-1-[(1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]pentanamide;1,1,1-trifluoro-2-methylpropane.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[(1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]pentanamide;1,1,1-trifluoro-2-methylpropane?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[(1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]pentanamide;1,1,1-trifluoro-2-methylpropane is CC(C)C(F)(F)F.CCC[C@H](N)C(=O)N[C@@H](C)C(=O)NC(CC1=CCCC=C1)C(N)=O.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[(1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]pentanamide;1,1,1-trifluoro-2-methylpropane?
The InChIKey is HSIZNACXTIGAQV-JAUXAXKISA-N. The full InChI is InChI=1S/C17H28N4O3.C4H7F3/c1-3-7-13(18)17(24)20-11(2)16(23)21-14(15(19)22)10-12-8-5-4-6-9-12;1-3(2)4(5,6)7/h5,8-9,11,13-14H,3-4,6-7,10,18H2,1-2H3,(H2,19,22)(H,20,24)(H,21,23);3H,1-2H3/t11-,13-,14?;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[(1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]pentanamide;1,1,1-trifluoro-2-methylpropane?
(2S)-2-amino-N-[(2S)-1-[(1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]pentanamide;1,1,1-trifluoro-2-methylpropane has a molecular weight of 448.53 g/mol, XLogP of 2.46, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[(1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]pentanamide;1,1,1-trifluoro-2-methylpropane is sourced from PubChem (CID 169180657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).