benzyl N-[(2S)-5-amino-1,5-dioxo-1-[2-(phenylcarbamothioyl)hydrazinyl]pentan-2-yl]carbamate

C20H23N5O4S — CID 18276525

IUPACbenzyl N-[(2S)-5-amino-1,5-dioxo-1-[2-(phenylcarbamothioyl)hydrazinyl]pentan-2-yl]carbamate
SMILESNC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C20H23N5O4S/c21-17(26)12-11-16(23-20(28)29-13-14-7-3-1-4-8-14)18(27)24-25-19(30)22-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H2,21,26)(H,23,28)(H,24,27)(H2,22,25,30)/t16-/m0/s1
InChIKeyIHQPMLUQXBPQKC-INIZCTEOSA-N
MW429.50 g/mol
LogP1.56
Rot. Bonds8

About benzyl N-[(2S)-5-amino-1,5-dioxo-1-[2-(phenylcarbamothioyl)hydrazinyl]pentan-2-yl]carbamate

benzyl N-[(2S)-5-amino-1,5-dioxo-1-[2-(phenylcarbamothioyl)hydrazinyl]pentan-2-yl]carbamate (PubChem CID 18276525) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is benzyl N-[(2S)-5-amino-1,5-dioxo-1-[2-(phenylcarbamothioyl)hydrazinyl]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-5-amino-1,5-dioxo-1-[2-(phenylcarbamothioyl)hydrazinyl]pentan-2-yl]carbamate
PubChem CID18276525
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Namebenzyl N-[(2S)-5-amino-1,5-dioxo-1-[2-(phenylcarbamothioyl)hydrazinyl]pentan-2-yl]carbamate
SMILESNC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C20H23N5O4S/c21-17(26)12-11-16(23-20(28)29-13-14-7-3-1-4-8-14)18(27)24-25-19(30)22-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H2,21,26)(H,23,28)(H,24,27)(H2,22,25,30)/t16-/m0/s1
InChIKeyIHQPMLUQXBPQKC-INIZCTEOSA-N
XLogP1.56
TPSA134.58 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate
CID 90665505
benzyl N-[(2S)-5-amino-1-(3-iodoanilino)-1,5-dioxopentan-2-yl]carbamate
CID 24634676
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
phenacyl (2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 7658599
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
benzyl N-[(2S)-5-amino-1,5-dioxo-1-[2-(pyridine-3-carbonyl)hydrazinyl]pentan-2-yl]carbamate
CID 18229677
benzyl N-[(2S)-5-amino-1-(2,3-dihydro-1H-inden-5-ylamino)-1,5-dioxopentan-2-yl]carbamate
CID 9369262
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-5-amino-1,5-dioxo-1-[2-(phenylcarbamothioyl)hydrazinyl]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-5-amino-1,5-dioxo-1-[2-(phenylcarbamothioyl)hydrazinyl]pentan-2-yl]carbamate (CID 18276525) is benzyl N-[(2S)-5-amino-1,5-dioxo-1-[2-(phenylcarbamothioyl)hydrazinyl]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-5-amino-1,5-dioxo-1-[2-(phenylcarbamothioyl)hydrazinyl]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-5-amino-1,5-dioxo-1-[2-(phenylcarbamothioyl)hydrazinyl]pentan-2-yl]carbamate is NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=S)Nc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-5-amino-1,5-dioxo-1-[2-(phenylcarbamothioyl)hydrazinyl]pentan-2-yl]carbamate?
The InChIKey is IHQPMLUQXBPQKC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23N5O4S/c21-17(26)12-11-16(23-20(28)29-13-14-7-3-1-4-8-14)18(27)24-25-19(30)22-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H2,21,26)(H,23,28)(H,24,27)(H2,22,25,30)/t16-/m0/s1.
What are the key properties of benzyl N-[(2S)-5-amino-1,5-dioxo-1-[2-(phenylcarbamothioyl)hydrazinyl]pentan-2-yl]carbamate?
benzyl N-[(2S)-5-amino-1,5-dioxo-1-[2-(phenylcarbamothioyl)hydrazinyl]pentan-2-yl]carbamate has a molecular weight of 429.50 g/mol, XLogP of 1.56, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-5-amino-1,5-dioxo-1-[2-(phenylcarbamothioyl)hydrazinyl]pentan-2-yl]carbamate is sourced from PubChem (CID 18276525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).