(2S)-N,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylmethoxy-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]butanamide;2,2,2-trifluoroacetaldehyde

C32H43F3N4O5 — CID 158272020

IUPAC(2S)-N,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylmethoxy-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]butanamide;2,2,2-trifluoroacetaldehyde
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N(C)[C@@H](COCc1ccccc1)C(=O)NC1CCCc2ccccc21)C(C)C.O=CC(F)(F)F
InChIInChI=1S/C30H42N4O4.C2HF3O/c1-20(2)27(33-28(35)21(3)31-4)30(37)34(5)26(19-38-18-22-12-7-6-8-13-22)29(36)32-25-17-11-15-23-14-9-10-16-24(23)25;3-2(4,5)1-6/h6-10,12-14,16,20-21,25-27,31H,11,15,17-19H2,1-5H3,(H,32,36)(H,33,35);1H/t21-,25?,26-,27-;/m0./s1
InChIKeyGJDQVRSCBASWPT-JFTISCIBSA-N
MW620.71 g/mol
LogP3.72
Rot. Bonds12

About (2S)-N,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylmethoxy-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]butanamide;2,2,2-trifluoroacetaldehyde

(2S)-N,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylmethoxy-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]butanamide;2,2,2-trifluoroacetaldehyde (PubChem CID 158272020) has the molecular formula C32H43F3N4O5 and a molecular weight of 620.71 g/mol. Its IUPAC name is (2S)-N,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylmethoxy-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]butanamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name(2S)-N,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylmethoxy-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]butanamide;2,2,2-trifluoroacetaldehyde
PubChem CID158272020
Molecular FormulaC32H43F3N4O5
Molecular Weight620.71 g/mol
Exact Mass620.32
IUPAC Name(2S)-N,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylmethoxy-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]butanamide;2,2,2-trifluoroacetaldehyde
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N(C)[C@@H](COCc1ccccc1)C(=O)NC1CCCc2ccccc21)C(C)C.O=CC(F)(F)F
InChIInChI=1S/C30H42N4O4.C2HF3O/c1-20(2)27(33-28(35)21(3)31-4)30(37)34(5)26(19-38-18-22-12-7-6-8-13-22)29(36)32-25-17-11-15-23-14-9-10-16-24(23)25;3-2(4,5)1-6/h6-10,12-14,16,20-21,25-27,31H,11,15,17-19H2,1-5H3,(H,32,36)(H,33,35);1H/t21-,25?,26-,27-;/m0./s1
InChIKeyGJDQVRSCBASWPT-JFTISCIBSA-N
XLogP3.72
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.71
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2S)-N,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylmethoxy-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]butanamide;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

(2S)-N,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylmethoxy-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]butanamide
CID 59415532
(2S)-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide
CID 163484886
tert-butyl N-methyl-N-[1-[[3-methyl-1-[methyl-[1-oxo-3-phenylmethoxy-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 68766216
4-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoic acid
CID 11698310
2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 11525099
[5-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]carbamic acid
CID 123835165
[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-phenylethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 68803538
[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 68803769
4-[2-[[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]benzoic acid
CID 123202560
(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]ethyl]phenyl]methoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 70840702
(4R)-3-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 158445769
(2S)-4-[(3-methoxyphenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide
CID 91545636

Frequently Asked Questions

What is the IUPAC name of (2S)-N,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylmethoxy-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]butanamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of (2S)-N,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylmethoxy-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]butanamide;2,2,2-trifluoroacetaldehyde (CID 158272020) is (2S)-N,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylmethoxy-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]butanamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for (2S)-N,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylmethoxy-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]butanamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for (2S)-N,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylmethoxy-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]butanamide;2,2,2-trifluoroacetaldehyde is CN[C@@H](C)C(=O)N[C@H](C(=O)N(C)[C@@H](COCc1ccccc1)C(=O)NC1CCCc2ccccc21)C(C)C.O=CC(F)(F)F.
What is the InChIKey of (2S)-N,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylmethoxy-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]butanamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is GJDQVRSCBASWPT-JFTISCIBSA-N. The full InChI is InChI=1S/C30H42N4O4.C2HF3O/c1-20(2)27(33-28(35)21(3)31-4)30(37)34(5)26(19-38-18-22-12-7-6-8-13-22)29(36)32-25-17-11-15-23-14-9-10-16-24(23)25;3-2(4,5)1-6/h6-10,12-14,16,20-21,25-27,31H,11,15,17-19H2,1-5H3,(H,32,36)(H,33,35);1H/t21-,25?,26-,27-;/m0./s1.
What are the key properties of (2S)-N,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylmethoxy-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]butanamide;2,2,2-trifluoroacetaldehyde?
(2S)-N,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylmethoxy-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]butanamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 620.71 g/mol, XLogP of 3.72, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylmethoxy-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]butanamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158272020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).