tert-butyl N-[2-[4-[3-[[(2S)-5-[(2S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-2-benzyl-4-oxopentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl]carbamate

C37H53N5O9 — CID 157263431

IUPACtert-butyl N-[2-[4-[3-[[(2S)-5-[(2S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-2-benzyl-4-oxopentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(CC(=O)C(CCCNC(N)=O)NC(=O)C(CC(=O)C[C@@H]2O[C@H](CN)C(O)C2O)Cc2ccccc2)cc1
InChIInChI=1S/C37H53N5O9/c1-37(2,3)51-36(49)41-17-15-23-11-13-25(14-12-23)19-29(44)28(10-7-16-40-35(39)48)42-34(47)26(18-24-8-5-4-6-9-24)20-27(43)21-30-32(45)33(46)31(22-38)50-30/h4-6,8-9,11-14,26,28,30-33,45-46H,7,10,15-22,38H2,1-3H3,(H,41,49)(H,42,47)(H3,39,40,48)/t26?,28?,30-,31+,32?,33?/m0/s1
InChIKeySGRMRDPVGIMWKL-HJLZFELPSA-N
MW711.86 g/mol
LogP1.45
Rot. Bonds19

About tert-butyl N-[2-[4-[3-[[(2S)-5-[(2S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-2-benzyl-4-oxopentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl]carbamate

tert-butyl N-[2-[4-[3-[[(2S)-5-[(2S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-2-benzyl-4-oxopentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl]carbamate (PubChem CID 157263431) has the molecular formula C37H53N5O9 and a molecular weight of 711.86 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[3-[[(2S)-5-[(2S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-2-benzyl-4-oxopentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[3-[[(2S)-5-[(2S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-2-benzyl-4-oxopentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl]carbamate
PubChem CID157263431
Molecular FormulaC37H53N5O9
Molecular Weight711.86 g/mol
Exact Mass711.38
IUPAC Nametert-butyl N-[2-[4-[3-[[(2S)-5-[(2S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-2-benzyl-4-oxopentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(CC(=O)C(CCCNC(N)=O)NC(=O)C(CC(=O)C[C@@H]2O[C@H](CN)C(O)C2O)Cc2ccccc2)cc1
InChIInChI=1S/C37H53N5O9/c1-37(2,3)51-36(49)41-17-15-23-11-13-25(14-12-23)19-29(44)28(10-7-16-40-35(39)48)42-34(47)26(18-24-8-5-4-6-9-24)20-27(43)21-30-32(45)33(46)31(22-38)50-30/h4-6,8-9,11-14,26,28,30-33,45-46H,7,10,15-22,38H2,1-3H3,(H,41,49)(H,42,47)(H3,39,40,48)/t26?,28?,30-,31+,32?,33?/m0/s1
InChIKeySGRMRDPVGIMWKL-HJLZFELPSA-N
XLogP1.45
TPSA232.40 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.86
LogP ≤ 51.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[4-[3-[[(2S)-5-[(2S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-2-benzyl-4-oxopentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[4-[[2-[[(2R)-2-[[2-[(2S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl]carbamate
CID 129100459
2-benzyl-N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethylpentanamide
CID 165082503
(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoic acid
CID 159068150
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;tert-butyl (3R)-4-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-benzyl-4-oxobutanoate
CID 162151964
(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;tert-butyl (3R)-4-[[(2S)-1-amino-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-benzyl-4-oxobutanoate;(2-chlorophenyl)methyl N-[(5S)-5,6-diamino-6-oxohexyl]carbamate
CID 157381996
tert-butyl N-[6-[[5-amino-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate
CID 3332064
tert-butyl N-[5-[(2-acetamido-3-phenylpropanoyl)amino]-6-[4-(2-aminoethyl)anilino]-6-oxohexyl]carbamate
CID 167485737
tert-butyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(isothiocyanatomethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
CID 159513743
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
methyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 69398795
[4-[3-[3-(carbamoylamino)propyl]-5-methyl-2-oxohexyl]phenyl]methyl N-(4-methyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 146718476
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[3-[[(2S)-5-[(2S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-2-benzyl-4-oxopentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[3-[[(2S)-5-[(2S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-2-benzyl-4-oxopentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl]carbamate (CID 157263431) is tert-butyl N-[2-[4-[3-[[(2S)-5-[(2S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-2-benzyl-4-oxopentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[3-[[(2S)-5-[(2S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-2-benzyl-4-oxopentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[3-[[(2S)-5-[(2S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-2-benzyl-4-oxopentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(CC(=O)C(CCCNC(N)=O)NC(=O)C(CC(=O)C[C@@H]2O[C@H](CN)C(O)C2O)Cc2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[3-[[(2S)-5-[(2S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-2-benzyl-4-oxopentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl]carbamate?
The InChIKey is SGRMRDPVGIMWKL-HJLZFELPSA-N. The full InChI is InChI=1S/C37H53N5O9/c1-37(2,3)51-36(49)41-17-15-23-11-13-25(14-12-23)19-29(44)28(10-7-16-40-35(39)48)42-34(47)26(18-24-8-5-4-6-9-24)20-27(43)21-30-32(45)33(46)31(22-38)50-30/h4-6,8-9,11-14,26,28,30-33,45-46H,7,10,15-22,38H2,1-3H3,(H,41,49)(H,42,47)(H3,39,40,48)/t26?,28?,30-,31+,32?,33?/m0/s1.
What are the key properties of tert-butyl N-[2-[4-[3-[[(2S)-5-[(2S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-2-benzyl-4-oxopentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-[3-[[(2S)-5-[(2S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-2-benzyl-4-oxopentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl]carbamate has a molecular weight of 711.86 g/mol, XLogP of 1.45, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[3-[[(2S)-5-[(2S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-2-benzyl-4-oxopentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 157263431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).