benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloropropanoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate

C20H29ClN4O5 — CID 162685248

IUPACbenzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloropropanoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CCC(N)=O)C(=O)[C@@H](C)Cl
InChIInChI=1S/C20H29ClN4O5/c1-13(2)11-16(23-20(29)30-12-15-7-5-4-6-8-15)18(27)24-25(10-9-17(22)26)19(28)14(3)21/h4-8,13-14,16H,9-12H2,1-3H3,(H2,22,26)(H,23,29)(H,24,27)/t14-,16+/m1/s1
InChIKeyFBGXOFNTFIWFDQ-ZBFHGGJFSA-N
MW440.93 g/mol
LogP1.69
Rot. Bonds10

About benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloropropanoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloropropanoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 162685248) has the molecular formula C20H29ClN4O5 and a molecular weight of 440.93 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloropropanoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloropropanoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID162685248
Molecular FormulaC20H29ClN4O5
Molecular Weight440.93 g/mol
Exact Mass440.18
IUPAC Namebenzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloropropanoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CCC(N)=O)C(=O)[C@@H](C)Cl
InChIInChI=1S/C20H29ClN4O5/c1-13(2)11-16(23-20(29)30-12-15-7-5-4-6-8-15)18(27)24-25(10-9-17(22)26)19(28)14(3)21/h4-8,13-14,16H,9-12H2,1-3H3,(H2,22,26)(H,23,29)(H,24,27)/t14-,16+/m1/s1
InChIKeyFBGXOFNTFIWFDQ-ZBFHGGJFSA-N
XLogP1.69
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2R)-1-[2-(2-chloroacetyl)-2-propylhydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 162739300
ethyl 3-[(3-amino-3-oxopropyl)-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]carbamoyl]oxirane-2-carboxylate
CID 11621561
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 7224871
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl N-[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 4681743
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14237530
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloropropanoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloropropanoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 162685248) is benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloropropanoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloropropanoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloropropanoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CCC(N)=O)C(=O)[C@@H](C)Cl.
What is the InChIKey of benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloropropanoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is FBGXOFNTFIWFDQ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H29ClN4O5/c1-13(2)11-16(23-20(29)30-12-15-7-5-4-6-8-15)18(27)24-25(10-9-17(22)26)19(28)14(3)21/h4-8,13-14,16H,9-12H2,1-3H3,(H2,22,26)(H,23,29)(H,24,27)/t14-,16+/m1/s1.
What are the key properties of benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloropropanoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloropropanoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 440.93 g/mol, XLogP of 1.69, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloropropanoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 162685248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).