[(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid

C24H32N4O5 — CID 118879057

IUPAC[(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid
SMILESC[C@@H](CC(=O)NCc1cccc2ccccc12)NC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)O
InChIInChI=1S/C24H32N4O5/c1-15(26-22(31)19(27-23(32)33)13-21(30)28-24(2,3)4)12-20(29)25-14-17-10-7-9-16-8-5-6-11-18(16)17/h5-11,15,19,27H,12-14H2,1-4H3,(H,25,29)(H,26,31)(H,28,30)(H,32,33)/t15-,19-/m0/s1
InChIKeyQAKSGAYBAHHDOT-KXBFYZLASA-N
MW456.54 g/mol
LogP2.29
Rot. Bonds9

About [(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid

[(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid (PubChem CID 118879057) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is [(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid
PubChem CID118879057
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC Name[(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid
SMILESC[C@@H](CC(=O)NCc1cccc2ccccc12)NC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)O
InChIInChI=1S/C24H32N4O5/c1-15(26-22(31)19(27-23(32)33)13-21(30)28-24(2,3)4)12-20(29)25-14-17-10-7-9-16-8-5-6-11-18(16)17/h5-11,15,19,27H,12-14H2,1-4H3,(H,25,29)(H,26,31)(H,28,30)(H,32,33)/t15-,19-/m0/s1
InChIKeyQAKSGAYBAHHDOT-KXBFYZLASA-N
XLogP2.29
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(benzenesulfonamido)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide
CID 118899165
(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide
CID 158391459
N-tert-butylacetamide;[[2-[[4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]amino] thiohypoiodite
CID 145021360
(2S)-N'-tert-butyl-2-[3-[3-[4-[[[(3S)-3-[[(2S)-4-(tert-butylamino)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxobutanoyl]amino]butanoyl]amino]methyl]naphthalen-2-yl]phenyl]propanoylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide
CID 145021387
3-methyl-5-(naphthalen-1-ylmethylamino)-5-oxopentanoic acid
CID 62965446
(2S)-N'-tert-butyl-N-[1-methoxy-2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide
CID 144886311
N-tert-butyl-2-(naphthalen-1-ylmethylamino)propanamide
CID 62050441
(2S)-N'-tert-butyl-N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanediamide
CID 129094805
N-[4-(tert-butylamino)-4-oxobutan-2-yl]benzamide
CID 43053096
2-(tert-butylamino)-N-(naphthalen-1-ylmethyl)acetamide
CID 47185263
(2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylamino)-4-oxobutan-2-yl]-2-(2-oxo-4-phenylbutyl)butanediamide
CID 148661033
(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]pentanediamide
CID 118899194

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid (CID 118879057) is [(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid is C[C@@H](CC(=O)NCc1cccc2ccccc12)NC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)O.
What is the InChIKey of [(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid?
The InChIKey is QAKSGAYBAHHDOT-KXBFYZLASA-N. The full InChI is InChI=1S/C24H32N4O5/c1-15(26-22(31)19(27-23(32)33)13-21(30)28-24(2,3)4)12-20(29)25-14-17-10-7-9-16-8-5-6-11-18(16)17/h5-11,15,19,27H,12-14H2,1-4H3,(H,25,29)(H,26,31)(H,28,30)(H,32,33)/t15-,19-/m0/s1.
What are the key properties of [(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid?
[(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid has a molecular weight of 456.54 g/mol, XLogP of 2.29, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid is sourced from PubChem (CID 118879057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).