benzyl N-[(5S)-5-amino-6-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]carbamate

C21H33N7O6 — CID 131711196

IUPACbenzyl N-[(5S)-5-amino-6-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]carbamate
SMILESC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1)C(=O)NN
InChIInChI=1S/C21H33N7O6/c1-13(18(30)28-24)26-20(32)16(11-17(23)29)27-19(31)15(22)9-5-6-10-25-21(33)34-12-14-7-3-2-4-8-14/h2-4,7-8,13,15-16H,5-6,9-12,22,24H2,1H3,(H2,23,29)(H,25,33)(H,26,32)(H,27,31)(H,28,30)/t13-,15-,16-/m0/s1
InChIKeyYSXOBOSESUMPGD-BPUTZDHNSA-N
MW479.54 g/mol
LogP-1.73
Rot. Bonds14

About benzyl N-[(5S)-5-amino-6-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]carbamate

benzyl N-[(5S)-5-amino-6-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]carbamate (PubChem CID 131711196) has the molecular formula C21H33N7O6 and a molecular weight of 479.54 g/mol. Its IUPAC name is benzyl N-[(5S)-5-amino-6-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-5-amino-6-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]carbamate
PubChem CID131711196
Molecular FormulaC21H33N7O6
Molecular Weight479.54 g/mol
Exact Mass479.25
IUPAC Namebenzyl N-[(5S)-5-amino-6-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]carbamate
SMILESC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1)C(=O)NN
InChIInChI=1S/C21H33N7O6/c1-13(18(30)28-24)26-20(32)16(11-17(23)29)27-19(31)15(22)9-5-6-10-25-21(33)34-12-14-7-3-2-4-8-14/h2-4,7-8,13,15-16H,5-6,9-12,22,24H2,1H3,(H2,23,29)(H,25,33)(H,26,32)(H,27,31)(H,28,30)/t13-,15-,16-/m0/s1
InChIKeyYSXOBOSESUMPGD-BPUTZDHNSA-N
XLogP-1.73
TPSA220.76 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 5-1.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[(5S)-5-amino-6-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]carbamate with MolForge

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Related Compounds

benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate
CID 123583612
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14237530
benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126712953
benzyl N-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]carbamate
CID 88670363
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126709502

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-5-amino-6-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-5-amino-6-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]carbamate (CID 131711196) is benzyl N-[(5S)-5-amino-6-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-5-amino-6-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-5-amino-6-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]carbamate is C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1)C(=O)NN.
What is the InChIKey of benzyl N-[(5S)-5-amino-6-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]carbamate?
The InChIKey is YSXOBOSESUMPGD-BPUTZDHNSA-N. The full InChI is InChI=1S/C21H33N7O6/c1-13(18(30)28-24)26-20(32)16(11-17(23)29)27-19(31)15(22)9-5-6-10-25-21(33)34-12-14-7-3-2-4-8-14/h2-4,7-8,13,15-16H,5-6,9-12,22,24H2,1H3,(H2,23,29)(H,25,33)(H,26,32)(H,27,31)(H,28,30)/t13-,15-,16-/m0/s1.
What are the key properties of benzyl N-[(5S)-5-amino-6-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]carbamate?
benzyl N-[(5S)-5-amino-6-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]carbamate has a molecular weight of 479.54 g/mol, XLogP of -1.73, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-5-amino-6-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 131711196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).