benzyl N-[(2S)-5-[hydroxy-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-phenylmethoxypiperidin-3-yl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]pentan-2-yl]-N-methylcarbamate

C50H68N8O13 — CID 101190606

IUPACbenzyl N-[(2S)-5-[hydroxy-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-phenylmethoxypiperidin-3-yl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]pentan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@H]1CCCN(OCc2ccccc2)C1=O
InChIInChI=1S/C50H68N8O13/c1-50(2,3)71-48(65)53-29-26-42(59)51-30-27-43(60)57(67)31-16-25-41(56(4)49(66)69-34-37-19-10-6-11-20-37)45(62)54-39(23-14-28-52-47(64)68-33-36-17-8-5-9-18-36)44(61)55-40-24-15-32-58(46(40)63)70-35-38-21-12-7-13-22-38/h5-13,17-22,39-41,67H,14-16,23-35H2,1-4H3,(H,51,59)(H,52,64)(H,53,65)(H,54,62)(H,55,61)/t39-,40-,41-/m0/s1
InChIKeyDWUWBFWNACUPGQ-YKXUKSTASA-N
MW989.14 g/mol
LogP4.47
Rot. Bonds26

About benzyl N-[(2S)-5-[hydroxy-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-phenylmethoxypiperidin-3-yl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]pentan-2-yl]-N-methylcarbamate

benzyl N-[(2S)-5-[hydroxy-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-phenylmethoxypiperidin-3-yl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]pentan-2-yl]-N-methylcarbamate (PubChem CID 101190606) has the molecular formula C50H68N8O13 and a molecular weight of 989.14 g/mol. Its IUPAC name is benzyl N-[(2S)-5-[hydroxy-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-phenylmethoxypiperidin-3-yl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]pentan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-5-[hydroxy-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-phenylmethoxypiperidin-3-yl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]pentan-2-yl]-N-methylcarbamate
PubChem CID101190606
Molecular FormulaC50H68N8O13
Molecular Weight989.14 g/mol
Exact Mass988.49
IUPAC Namebenzyl N-[(2S)-5-[hydroxy-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-phenylmethoxypiperidin-3-yl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]pentan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@H]1CCCN(OCc2ccccc2)C1=O
InChIInChI=1S/C50H68N8O13/c1-50(2,3)71-48(65)53-29-26-42(59)51-30-27-43(60)57(67)31-16-25-41(56(4)49(66)69-34-37-19-10-6-11-20-37)45(62)54-39(23-14-28-52-47(64)68-33-36-17-8-5-9-18-36)44(61)55-40-24-15-32-58(46(40)63)70-35-38-21-12-7-13-22-38/h5-13,17-22,39-41,67H,14-16,23-35H2,1-4H3,(H,51,59)(H,52,64)(H,53,65)(H,54,62)(H,55,61)/t39-,40-,41-/m0/s1
InChIKeyDWUWBFWNACUPGQ-YKXUKSTASA-N
XLogP4.47
TPSA263.58 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.14
LogP ≤ 54.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-5-[hydroxy-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-phenylmethoxypiperidin-3-yl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]pentan-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

benzyl N-[(4S)-5-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 11113569
tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate
CID 165341882
benzyl N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]pentyl]carbamate
CID 166376476
tert-butyl N-[(2S)-1-amino-5-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1-oxopentan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
CID 69219294
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315
benzyl (2S)-2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 68855832
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
benzyl N-[(4S)-5-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 40592853
benzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate
CID 11568245
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
benzyl N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]pentyl]carbamate
CID 86624503
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-5-[hydroxy-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-phenylmethoxypiperidin-3-yl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]pentan-2-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(2S)-5-[hydroxy-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-phenylmethoxypiperidin-3-yl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]pentan-2-yl]-N-methylcarbamate (CID 101190606) is benzyl N-[(2S)-5-[hydroxy-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-phenylmethoxypiperidin-3-yl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]pentan-2-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(2S)-5-[hydroxy-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-phenylmethoxypiperidin-3-yl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]pentan-2-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(2S)-5-[hydroxy-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-phenylmethoxypiperidin-3-yl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]pentan-2-yl]-N-methylcarbamate is CN(C(=O)OCc1ccccc1)[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@H]1CCCN(OCc2ccccc2)C1=O.
What is the InChIKey of benzyl N-[(2S)-5-[hydroxy-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-phenylmethoxypiperidin-3-yl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]pentan-2-yl]-N-methylcarbamate?
The InChIKey is DWUWBFWNACUPGQ-YKXUKSTASA-N. The full InChI is InChI=1S/C50H68N8O13/c1-50(2,3)71-48(65)53-29-26-42(59)51-30-27-43(60)57(67)31-16-25-41(56(4)49(66)69-34-37-19-10-6-11-20-37)45(62)54-39(23-14-28-52-47(64)68-33-36-17-8-5-9-18-36)44(61)55-40-24-15-32-58(46(40)63)70-35-38-21-12-7-13-22-38/h5-13,17-22,39-41,67H,14-16,23-35H2,1-4H3,(H,51,59)(H,52,64)(H,53,65)(H,54,62)(H,55,61)/t39-,40-,41-/m0/s1.
What are the key properties of benzyl N-[(2S)-5-[hydroxy-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-phenylmethoxypiperidin-3-yl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]pentan-2-yl]-N-methylcarbamate?
benzyl N-[(2S)-5-[hydroxy-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-phenylmethoxypiperidin-3-yl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]pentan-2-yl]-N-methylcarbamate has a molecular weight of 989.14 g/mol, XLogP of 4.47, 26 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-5-[hydroxy-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-phenylmethoxypiperidin-3-yl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]pentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 101190606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).