(2S)-N-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]-2-(diaminomethylideneamino)-3-phenylpropanamide

C21H35N5O2 — CID 169301953

IUPAC(2S)-N-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]-2-(diaminomethylideneamino)-3-phenylpropanamide
SMILESCC(C)(C)N[C@@H](CNC(=O)[C@H](Cc1ccccc1)N=C(N)N)C(=O)C(C)(C)C
InChIInChI=1S/C21H35N5O2/c1-20(2,3)17(27)16(26-21(4,5)6)13-24-18(28)15(25-19(22)23)12-14-10-8-7-9-11-14/h7-11,15-16,26H,12-13H2,1-6H3,(H,24,28)(H4,22,23,25)/t15-,16-/m0/s1
InChIKeyMTNNOCRKBXHEGL-HOTGVXAUSA-N
MW389.54 g/mol
LogP1.36
Rot. Bonds8

About (2S)-N-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]-2-(diaminomethylideneamino)-3-phenylpropanamide

(2S)-N-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]-2-(diaminomethylideneamino)-3-phenylpropanamide (PubChem CID 169301953) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]-2-(diaminomethylideneamino)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]-2-(diaminomethylideneamino)-3-phenylpropanamide
PubChem CID169301953
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC Name(2S)-N-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]-2-(diaminomethylideneamino)-3-phenylpropanamide
SMILESCC(C)(C)N[C@@H](CNC(=O)[C@H](Cc1ccccc1)N=C(N)N)C(=O)C(C)(C)C
InChIInChI=1S/C21H35N5O2/c1-20(2,3)17(27)16(26-21(4,5)6)13-24-18(28)15(25-19(22)23)12-14-10-8-7-9-11-14/h7-11,15-16,26H,12-13H2,1-6H3,(H,24,28)(H4,22,23,25)/t15-,16-/m0/s1
InChIKeyMTNNOCRKBXHEGL-HOTGVXAUSA-N
XLogP1.36
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride
CID 66836735
N-[(2S)-2-(diaminomethylideneamino)-3-phenylpropanoyl]heptanamide
CID 54252506
N-[(2R)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]propanamide
CID 134192634
2-[[2-[[(2S)-2-(tert-butylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 167242834
[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-(tert-butylamino)-3-oxopropyl] carbamate
CID 140619714
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824
2-(tert-butylamino)-7,7-dimethyl-5-pentyl-1-phenyloctane-3,6-dione
CID 159253076
2-benzyl-N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethylpentanamide
CID 165082503
(2S)-2-(tert-butylamino)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one
CID 155649527
2-(tert-butylamino)-1-[4-(hydroxyamino)phenyl]-4,4-dimethylpentan-3-one;uranium
CID 58455901
2-chloro-4,4-dimethyl-1-phenylpentan-3-one
CID 82184980
lithium N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 101032578

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]-2-(diaminomethylideneamino)-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]-2-(diaminomethylideneamino)-3-phenylpropanamide (CID 169301953) is (2S)-N-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]-2-(diaminomethylideneamino)-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]-2-(diaminomethylideneamino)-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]-2-(diaminomethylideneamino)-3-phenylpropanamide is CC(C)(C)N[C@@H](CNC(=O)[C@H](Cc1ccccc1)N=C(N)N)C(=O)C(C)(C)C.
What is the InChIKey of (2S)-N-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]-2-(diaminomethylideneamino)-3-phenylpropanamide?
The InChIKey is MTNNOCRKBXHEGL-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-20(2,3)17(27)16(26-21(4,5)6)13-24-18(28)15(25-19(22)23)12-14-10-8-7-9-11-14/h7-11,15-16,26H,12-13H2,1-6H3,(H,24,28)(H4,22,23,25)/t15-,16-/m0/s1.
What are the key properties of (2S)-N-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]-2-(diaminomethylideneamino)-3-phenylpropanamide?
(2S)-N-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]-2-(diaminomethylideneamino)-3-phenylpropanamide has a molecular weight of 389.54 g/mol, XLogP of 1.36, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]-2-(diaminomethylideneamino)-3-phenylpropanamide is sourced from PubChem (CID 169301953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).