3-acetamido-N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylpropanamide

C26H44N4O4 — CID 67743095

IUPAC3-acetamido-N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylpropanamide
SMILESCC(=O)NCC(C)C(=O)N[C@@H](Cc1ccccc1)C(O)CN(CCC(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C26H44N4O4/c1-18(2)13-14-30(25(34)29-26(5,6)7)17-23(32)22(15-21-11-9-8-10-12-21)28-24(33)19(3)16-27-20(4)31/h8-12,18-19,22-23,32H,13-17H2,1-7H3,(H,27,31)(H,28,33)(H,29,34)/t19?,22-,23?/m0/s1
InChIKeyNWXFWUJXLBGMSM-UTCTYZAISA-N
MW476.66 g/mol
LogP2.70
Rot. Bonds12

About 3-acetamido-N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylpropanamide

3-acetamido-N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylpropanamide (PubChem CID 67743095) has the molecular formula C26H44N4O4 and a molecular weight of 476.66 g/mol. Its IUPAC name is 3-acetamido-N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name3-acetamido-N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylpropanamide
PubChem CID67743095
Molecular FormulaC26H44N4O4
Molecular Weight476.66 g/mol
Exact Mass476.34
IUPAC Name3-acetamido-N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylpropanamide
SMILESCC(=O)NCC(C)C(=O)N[C@@H](Cc1ccccc1)C(O)CN(CCC(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C26H44N4O4/c1-18(2)13-14-30(25(34)29-26(5,6)7)17-23(32)22(15-21-11-9-8-10-12-21)28-24(33)19(3)16-27-20(4)31/h8-12,18-19,22-23,32H,13-17H2,1-7H3,(H,27,31)(H,28,33)(H,29,34)/t19?,22-,23?/m0/s1
InChIKeyNWXFWUJXLBGMSM-UTCTYZAISA-N
XLogP2.70
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.66
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanamide
CID 22885860
(2R)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfanylbutanamide
CID 67637907
N-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 20673470
N-tert-butyl-N-[2-[[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-(methylamino)acetamide
CID 18694321
benzyl N-[(2R)-1-[[(2S,3S)-1-[[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 22885857
2-(benzylcarbamoylamino)-N-[4-[butyl(tert-butylcarbamoyl)amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide
CID 21465509
2-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]oxycarbonylcyclopropane-1-carboxylic acid
CID 23560256
tert-butyl N-[2-hydroxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 18731989
2-[[2-(dimethylamino)acetyl]amino]-N-[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 23385607
2-[[2,2-bis(methylamino)acetyl]amino]-N-[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 57078688
4-[[(2S)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 57079868
benzyl N-[4-amino-1-[[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 10121909

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylpropanamide?
The IUPAC name of 3-acetamido-N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylpropanamide (CID 67743095) is 3-acetamido-N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylpropanamide.
What is the SMILES notation for 3-acetamido-N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylpropanamide?
The canonical SMILES for 3-acetamido-N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylpropanamide is CC(=O)NCC(C)C(=O)N[C@@H](Cc1ccccc1)C(O)CN(CCC(C)C)C(=O)NC(C)(C)C.
What is the InChIKey of 3-acetamido-N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylpropanamide?
The InChIKey is NWXFWUJXLBGMSM-UTCTYZAISA-N. The full InChI is InChI=1S/C26H44N4O4/c1-18(2)13-14-30(25(34)29-26(5,6)7)17-23(32)22(15-21-11-9-8-10-12-21)28-24(33)19(3)16-27-20(4)31/h8-12,18-19,22-23,32H,13-17H2,1-7H3,(H,27,31)(H,28,33)(H,29,34)/t19?,22-,23?/m0/s1.
What are the key properties of 3-acetamido-N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylpropanamide?
3-acetamido-N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylpropanamide has a molecular weight of 476.66 g/mol, XLogP of 2.70, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 67743095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).