benzyl N-[(2S,3S)-1-[[6-(dimethylamino)-3-pyridinyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C21H28N4O3 — CID 30271496

IUPACbenzyl N-[(2S,3S)-1-[[6-(dimethylamino)-3-pyridinyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(N(C)C)nc1
InChIInChI=1S/C21H28N4O3/c1-5-15(2)19(24-21(27)28-14-16-9-7-6-8-10-16)20(26)23-17-11-12-18(22-13-17)25(3)4/h6-13,15,19H,5,14H2,1-4H3,(H,23,26)(H,24,27)/t15-,19-/m0/s1
InChIKeyNCZZSMCKPRCRBD-KXBFYZLASA-N
MW384.48 g/mol
LogP3.43
Rot. Bonds8

About benzyl N-[(2S,3S)-1-[[6-(dimethylamino)-3-pyridinyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S,3S)-1-[[6-(dimethylamino)-3-pyridinyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 30271496) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-1-[[6-(dimethylamino)-3-pyridinyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-1-[[6-(dimethylamino)-3-pyridinyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID30271496
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Namebenzyl N-[(2S,3S)-1-[[6-(dimethylamino)-3-pyridinyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(N(C)C)nc1
InChIInChI=1S/C21H28N4O3/c1-5-15(2)19(24-21(27)28-14-16-9-7-6-8-10-16)20(26)23-17-11-12-18(22-13-17)25(3)4/h6-13,15,19H,5,14H2,1-4H3,(H,23,26)(H,24,27)/t15-,19-/m0/s1
InChIKeyNCZZSMCKPRCRBD-KXBFYZLASA-N
XLogP3.43
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 2412972
benzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 5025804
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate
CID 7611160
benzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 9210795
benzyl N-[(2S,3S)-1-[4-[2-(ethylamino)-2-oxoethoxy]anilino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 32936476
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
benzyl N-[(2R,3S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 40607644
methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92840647
benzyl N-[(2S,3S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxopentan-2-yl]carbamate
CID 26683428
benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515
benzyl N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611849
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[3-(pyridin-2-ylmethylcarbamoyl)anilino]pentan-2-yl]carbamate
CID 55939943

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-1-[[6-(dimethylamino)-3-pyridinyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-1-[[6-(dimethylamino)-3-pyridinyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 30271496) is benzyl N-[(2S,3S)-1-[[6-(dimethylamino)-3-pyridinyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-1-[[6-(dimethylamino)-3-pyridinyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-1-[[6-(dimethylamino)-3-pyridinyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(N(C)C)nc1.
What is the InChIKey of benzyl N-[(2S,3S)-1-[[6-(dimethylamino)-3-pyridinyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is NCZZSMCKPRCRBD-KXBFYZLASA-N. The full InChI is InChI=1S/C21H28N4O3/c1-5-15(2)19(24-21(27)28-14-16-9-7-6-8-10-16)20(26)23-17-11-12-18(22-13-17)25(3)4/h6-13,15,19H,5,14H2,1-4H3,(H,23,26)(H,24,27)/t15-,19-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-1-[[6-(dimethylamino)-3-pyridinyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S,3S)-1-[[6-(dimethylamino)-3-pyridinyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 384.48 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-1-[[6-(dimethylamino)-3-pyridinyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 30271496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).