[4-[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-3-amino-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-hydrazinyl-3-oxopropyl]phenyl] (2-bromophenyl)methyl carbonate

C65H83BrN10O13 — CID 10725101

IUPAC[4-[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-3-amino-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-hydrazinyl-3-oxopropyl]phenyl] (2-bromophenyl)methyl carbonate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](CN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](Cc1ccc(OC(=O)OCc2ccccc2Br)cc1)C(=O)NN)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C65H83BrN10O13/c1-9-40(4)54(74-58(79)52(36-67)71-60(81)53(39(2)3)73-57(78)50(34-43-23-15-11-16-24-43)72-63(84)89-65(6,7)8)61(82)69-49(33-42-21-13-10-14-22-42)56(77)75-55(41(5)86-37-45-25-17-12-18-26-45)62(83)70-51(59(80)76-68)35-44-29-31-47(32-30-44)88-64(85)87-38-46-27-19-20-28-48(46)66/h10-32,39-41,49-55H,9,33-38,67-68H2,1-8H3,(H,69,82)(H,70,83)(H,71,81)(H,72,84)(H,73,78)(H,74,79)(H,75,77)(H,76,80)/t40-,41+,49-,50-,51+,52+,53-,54-,55-/m0/s1
InChIKeyVKALOMSLUAOLPP-BONFQTJQSA-N
MW1292.34 g/mol
LogP5.25
Rot. Bonds31

About [4-[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-3-amino-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-hydrazinyl-3-oxopropyl]phenyl] (2-bromophenyl)methyl carbonate

[4-[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-3-amino-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-hydrazinyl-3-oxopropyl]phenyl] (2-bromophenyl)methyl carbonate (PubChem CID 10725101) has the molecular formula C65H83BrN10O13 and a molecular weight of 1292.34 g/mol. Its IUPAC name is [4-[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-3-amino-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-hydrazinyl-3-oxopropyl]phenyl] (2-bromophenyl)methyl carbonate.

Molecular Properties

Compound Name[4-[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-3-amino-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-hydrazinyl-3-oxopropyl]phenyl] (2-bromophenyl)methyl carbonate
PubChem CID10725101
Molecular FormulaC65H83BrN10O13
Molecular Weight1292.34 g/mol
Exact Mass1290.53
IUPAC Name[4-[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-3-amino-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-hydrazinyl-3-oxopropyl]phenyl] (2-bromophenyl)methyl carbonate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](CN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](Cc1ccc(OC(=O)OCc2ccccc2Br)cc1)C(=O)NN)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C65H83BrN10O13/c1-9-40(4)54(74-58(79)52(36-67)71-60(81)53(39(2)3)73-57(78)50(34-43-23-15-11-16-24-43)72-63(84)89-65(6,7)8)61(82)69-49(33-42-21-13-10-14-22-42)56(77)75-55(41(5)86-37-45-25-17-12-18-26-45)62(83)70-51(59(80)76-68)35-44-29-31-47(32-30-44)88-64(85)87-38-46-27-19-20-28-48(46)66/h10-32,39-41,49-55H,9,33-38,67-68H2,1-8H3,(H,69,82)(H,70,83)(H,71,81)(H,72,84)(H,73,78)(H,74,79)(H,75,77)(H,76,80)/t40-,41+,49-,50-,51+,52+,53-,54-,55-/m0/s1
InChIKeyVKALOMSLUAOLPP-BONFQTJQSA-N
XLogP5.25
TPSA338.83 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001292.34
LogP ≤ 55.25
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [4-[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-3-amino-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-hydrazinyl-3-oxopropyl]phenyl] (2-bromophenyl)methyl carbonate with MolForge

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Related Compounds

(2-bromophenyl)methyl [4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropylamino)-3-oxopropyl]phenyl] carbonate
CID 13476946
tert-butyl N-[(2R)-1-[[(2S,3S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 129431259
tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 129431258
ethyl (2S)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylpropanoate
CID 131712163
benzyl 4-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 5322360
benzyl 5-amino-4-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]butanoyl]amino]-5-oxopentanoate
CID 46499338
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-hydrazinyl-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 122547594
2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 14256958
methyl 3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 577450
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]propanoate
CID 102386415
tert-butyl N-[(2R)-1-[[(2S,3S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 129441312
methyl (2R,3R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 7073093

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-3-amino-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-hydrazinyl-3-oxopropyl]phenyl] (2-bromophenyl)methyl carbonate?
The IUPAC name of [4-[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-3-amino-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-hydrazinyl-3-oxopropyl]phenyl] (2-bromophenyl)methyl carbonate (CID 10725101) is [4-[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-3-amino-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-hydrazinyl-3-oxopropyl]phenyl] (2-bromophenyl)methyl carbonate.
What is the SMILES notation for [4-[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-3-amino-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-hydrazinyl-3-oxopropyl]phenyl] (2-bromophenyl)methyl carbonate?
The canonical SMILES for [4-[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-3-amino-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-hydrazinyl-3-oxopropyl]phenyl] (2-bromophenyl)methyl carbonate is CC[C@H](C)[C@H](NC(=O)[C@@H](CN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](Cc1ccc(OC(=O)OCc2ccccc2Br)cc1)C(=O)NN)[C@@H](C)OCc1ccccc1.
What is the InChIKey of [4-[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-3-amino-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-hydrazinyl-3-oxopropyl]phenyl] (2-bromophenyl)methyl carbonate?
The InChIKey is VKALOMSLUAOLPP-BONFQTJQSA-N. The full InChI is InChI=1S/C65H83BrN10O13/c1-9-40(4)54(74-58(79)52(36-67)71-60(81)53(39(2)3)73-57(78)50(34-43-23-15-11-16-24-43)72-63(84)89-65(6,7)8)61(82)69-49(33-42-21-13-10-14-22-42)56(77)75-55(41(5)86-37-45-25-17-12-18-26-45)62(83)70-51(59(80)76-68)35-44-29-31-47(32-30-44)88-64(85)87-38-46-27-19-20-28-48(46)66/h10-32,39-41,49-55H,9,33-38,67-68H2,1-8H3,(H,69,82)(H,70,83)(H,71,81)(H,72,84)(H,73,78)(H,74,79)(H,75,77)(H,76,80)/t40-,41+,49-,50-,51+,52+,53-,54-,55-/m0/s1.
What are the key properties of [4-[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-3-amino-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-hydrazinyl-3-oxopropyl]phenyl] (2-bromophenyl)methyl carbonate?
[4-[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-3-amino-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-hydrazinyl-3-oxopropyl]phenyl] (2-bromophenyl)methyl carbonate has a molecular weight of 1292.34 g/mol, XLogP of 5.25, 31 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-3-amino-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-hydrazinyl-3-oxopropyl]phenyl] (2-bromophenyl)methyl carbonate is sourced from PubChem (CID 10725101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).