benzyl N-[(2S)-5-amino-1-(2,3-dihydro-1H-inden-5-ylamino)-1,5-dioxopentan-2-yl]carbamate

C22H25N3O4 — CID 9369262

IUPACbenzyl N-[(2S)-5-amino-1-(2,3-dihydro-1H-inden-5-ylamino)-1,5-dioxopentan-2-yl]carbamate
SMILESNC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C22H25N3O4/c23-20(26)12-11-19(25-22(28)29-14-15-5-2-1-3-6-15)21(27)24-18-10-9-16-7-4-8-17(16)13-18/h1-3,5-6,9-10,13,19H,4,7-8,11-12,14H2,(H2,23,26)(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyJEUBVTUDHPRZBO-IBGZPJMESA-N
MW395.46 g/mol
LogP2.67
Rot. Bonds8

About benzyl N-[(2S)-5-amino-1-(2,3-dihydro-1H-inden-5-ylamino)-1,5-dioxopentan-2-yl]carbamate

benzyl N-[(2S)-5-amino-1-(2,3-dihydro-1H-inden-5-ylamino)-1,5-dioxopentan-2-yl]carbamate (PubChem CID 9369262) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is benzyl N-[(2S)-5-amino-1-(2,3-dihydro-1H-inden-5-ylamino)-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-5-amino-1-(2,3-dihydro-1H-inden-5-ylamino)-1,5-dioxopentan-2-yl]carbamate
PubChem CID9369262
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Namebenzyl N-[(2S)-5-amino-1-(2,3-dihydro-1H-inden-5-ylamino)-1,5-dioxopentan-2-yl]carbamate
SMILESNC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C22H25N3O4/c23-20(26)12-11-19(25-22(28)29-14-15-5-2-1-3-6-15)21(27)24-18-10-9-16-7-4-8-17(16)13-18/h1-3,5-6,9-10,13,19H,4,7-8,11-12,14H2,(H2,23,26)(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyJEUBVTUDHPRZBO-IBGZPJMESA-N
XLogP2.67
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2S)-5-amino-1-(3-iodoanilino)-1,5-dioxopentan-2-yl]carbamate
CID 24634676
7-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
CID 173151288
benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate
CID 90665505
(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 167714561
5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 146629659
benzyl N-[(2S)-5-amino-1,5-dioxo-1-[2-(phenylcarbamothioyl)hydrazinyl]pentan-2-yl]carbamate
CID 18276525
tert-butyl 7-[[(2S)-4-[iodo(dimethyl)-λ4-sulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 140532678
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 126615842
2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 67799851
methyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 14127737

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-5-amino-1-(2,3-dihydro-1H-inden-5-ylamino)-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-5-amino-1-(2,3-dihydro-1H-inden-5-ylamino)-1,5-dioxopentan-2-yl]carbamate (CID 9369262) is benzyl N-[(2S)-5-amino-1-(2,3-dihydro-1H-inden-5-ylamino)-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-5-amino-1-(2,3-dihydro-1H-inden-5-ylamino)-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-5-amino-1-(2,3-dihydro-1H-inden-5-ylamino)-1,5-dioxopentan-2-yl]carbamate is NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of benzyl N-[(2S)-5-amino-1-(2,3-dihydro-1H-inden-5-ylamino)-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is JEUBVTUDHPRZBO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N3O4/c23-20(26)12-11-19(25-22(28)29-14-15-5-2-1-3-6-15)21(27)24-18-10-9-16-7-4-8-17(16)13-18/h1-3,5-6,9-10,13,19H,4,7-8,11-12,14H2,(H2,23,26)(H,24,27)(H,25,28)/t19-/m0/s1.
What are the key properties of benzyl N-[(2S)-5-amino-1-(2,3-dihydro-1H-inden-5-ylamino)-1,5-dioxopentan-2-yl]carbamate?
benzyl N-[(2S)-5-amino-1-(2,3-dihydro-1H-inden-5-ylamino)-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 395.46 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-5-amino-1-(2,3-dihydro-1H-inden-5-ylamino)-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 9369262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).