(2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylamino)-4-oxobutan-2-yl]-2-(2-oxo-4-phenylbutyl)butanediamide

C32H39N3O4 — CID 148661033

IUPAC(2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylamino)-4-oxobutan-2-yl]-2-(2-oxo-4-phenylbutyl)butanediamide
SMILESC[C@@H](CC(=O)Nc1cccc2ccccc12)NC(=O)C(CC(=O)CCc1ccccc1)CC(=O)NC(C)(C)C
InChIInChI=1S/C32H39N3O4/c1-22(19-29(37)34-28-16-10-14-24-13-8-9-15-27(24)28)33-31(39)25(21-30(38)35-32(2,3)4)20-26(36)18-17-23-11-6-5-7-12-23/h5-16,22,25H,17-21H2,1-4H3,(H,33,39)(H,34,37)(H,35,38)/t22-,25?/m0/s1
InChIKeyNNUDGTICNJDRLU-XADRRFQNSA-N
MW529.68 g/mol
LogP5.19
Rot. Bonds12

About (2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylamino)-4-oxobutan-2-yl]-2-(2-oxo-4-phenylbutyl)butanediamide

(2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylamino)-4-oxobutan-2-yl]-2-(2-oxo-4-phenylbutyl)butanediamide (PubChem CID 148661033) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is (2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylamino)-4-oxobutan-2-yl]-2-(2-oxo-4-phenylbutyl)butanediamide.

Molecular Properties

Compound Name(2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylamino)-4-oxobutan-2-yl]-2-(2-oxo-4-phenylbutyl)butanediamide
PubChem CID148661033
Molecular FormulaC32H39N3O4
Molecular Weight529.68 g/mol
Exact Mass529.29
IUPAC Name(2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylamino)-4-oxobutan-2-yl]-2-(2-oxo-4-phenylbutyl)butanediamide
SMILESC[C@@H](CC(=O)Nc1cccc2ccccc12)NC(=O)C(CC(=O)CCc1ccccc1)CC(=O)NC(C)(C)C
InChIInChI=1S/C32H39N3O4/c1-22(19-29(37)34-28-16-10-14-24-13-8-9-15-27(24)28)33-31(39)25(21-30(38)35-32(2,3)4)20-26(36)18-17-23-11-6-5-7-12-23/h5-16,22,25H,17-21H2,1-4H3,(H,33,39)(H,34,37)(H,35,38)/t22-,25?/m0/s1
InChIKeyNNUDGTICNJDRLU-XADRRFQNSA-N
XLogP5.19
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]carbamoyl]-5-oxo-7-phenylheptanoic acid
CID 160778155
tert-butyl N-[(2S)-4-(naphthalen-1-ylamino)-4-oxobutan-2-yl]carbamate
CID 118899189
[(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid
CID 118879057
N-tert-butyl-4-(3-phenylpropanoylamino)pentanamide
CID 145021408
3-phenyl-N-[5-(3-phenylpropanoylamino)naphthalen-1-yl]propanamide
CID 1010239
(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
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]azanium
CID 8767300
N-[4-(tert-butylamino)-4-oxobutan-2-yl]benzamide
CID 43053096
2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-naphthalen-1-ylacetamide
CID 2450964
(2S)-2-(benzenesulfonamido)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide
CID 118899165
N'-tert-butyl-N-[1-[(3-phenylbenzoyl)amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
CID 129048005
1-[(2S)-butan-2-yl]-3-naphthalen-1-ylurea
CID 2241028

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylamino)-4-oxobutan-2-yl]-2-(2-oxo-4-phenylbutyl)butanediamide?
The IUPAC name of (2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylamino)-4-oxobutan-2-yl]-2-(2-oxo-4-phenylbutyl)butanediamide (CID 148661033) is (2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylamino)-4-oxobutan-2-yl]-2-(2-oxo-4-phenylbutyl)butanediamide.
What is the SMILES notation for (2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylamino)-4-oxobutan-2-yl]-2-(2-oxo-4-phenylbutyl)butanediamide?
The canonical SMILES for (2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylamino)-4-oxobutan-2-yl]-2-(2-oxo-4-phenylbutyl)butanediamide is C[C@@H](CC(=O)Nc1cccc2ccccc12)NC(=O)C(CC(=O)CCc1ccccc1)CC(=O)NC(C)(C)C.
What is the InChIKey of (2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylamino)-4-oxobutan-2-yl]-2-(2-oxo-4-phenylbutyl)butanediamide?
The InChIKey is NNUDGTICNJDRLU-XADRRFQNSA-N. The full InChI is InChI=1S/C32H39N3O4/c1-22(19-29(37)34-28-16-10-14-24-13-8-9-15-27(24)28)33-31(39)25(21-30(38)35-32(2,3)4)20-26(36)18-17-23-11-6-5-7-12-23/h5-16,22,25H,17-21H2,1-4H3,(H,33,39)(H,34,37)(H,35,38)/t22-,25?/m0/s1.
What are the key properties of (2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylamino)-4-oxobutan-2-yl]-2-(2-oxo-4-phenylbutyl)butanediamide?
(2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylamino)-4-oxobutan-2-yl]-2-(2-oxo-4-phenylbutyl)butanediamide has a molecular weight of 529.68 g/mol, XLogP of 5.19, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylamino)-4-oxobutan-2-yl]-2-(2-oxo-4-phenylbutyl)butanediamide is sourced from PubChem (CID 148661033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).