methyl (4S)-5-[2-[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]phenyl]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C37H52N6O10 — CID 170781647

IUPACmethyl (4S)-5-[2-[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]phenyl]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCOC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCc1ccc(NC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C37H52N6O10/c1-35(2,3)51-32(47)41-27(19-20-28(44)50-10)30(46)38-22-21-23-11-15-25(16-12-23)39-29(45)24-13-17-26(18-14-24)40-31(42-33(48)52-36(4,5)6)43-34(49)53-37(7,8)9/h11-18,27H,19-22H2,1-10H3,(H,38,46)(H,39,45)(H,41,47)(H2,40,42,43,48,49)/t27-/m0/s1
InChIKeyTUIISZHMAFTHOP-MHZLTWQESA-N
MW740.86 g/mol
LogP5.48
Rot. Bonds11

About methyl (4S)-5-[2-[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]phenyl]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

methyl (4S)-5-[2-[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]phenyl]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 170781647) has the molecular formula C37H52N6O10 and a molecular weight of 740.86 g/mol. Its IUPAC name is methyl (4S)-5-[2-[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]phenyl]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (4S)-5-[2-[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]phenyl]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID170781647
Molecular FormulaC37H52N6O10
Molecular Weight740.86 g/mol
Exact Mass740.37
IUPAC Namemethyl (4S)-5-[2-[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]phenyl]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCOC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCc1ccc(NC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C37H52N6O10/c1-35(2,3)51-32(47)41-27(19-20-28(44)50-10)30(46)38-22-21-23-11-15-25(16-12-23)39-29(45)24-13-17-26(18-14-24)40-31(42-33(48)52-36(4,5)6)43-34(49)53-37(7,8)9/h11-18,27H,19-22H2,1-10H3,(H,38,46)(H,39,45)(H,41,47)(H2,40,42,43,48,49)/t27-/m0/s1
InChIKeyTUIISZHMAFTHOP-MHZLTWQESA-N
XLogP5.48
TPSA211.85 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.86
LogP ≤ 55.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl (4S)-5-[2-[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]phenyl]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate with MolForge

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Related Compounds

methyl (4S)-5-[2-(4-aminophenyl)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 170781639
tert-butyl N-[N'-[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 170781635
tert-butyl N-[N'-(4-benzamidophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135844989
tert-butyl N-[N'-[4-[[4-[[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]methyl]phenyl]carbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 170781648
methyl (4S)-5-[(4-iodophenyl)methylamino]-4-[[(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 68630252
tert-butyl N-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]carbamate
CID 9268246
methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 141484453
methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate
CID 58352957
dimethyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium
CID 11092235
dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium iodide
CID 10962050
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
tert-butyl 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 165118326

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-[2-[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]phenyl]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of methyl (4S)-5-[2-[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]phenyl]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 170781647) is methyl (4S)-5-[2-[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]phenyl]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for methyl (4S)-5-[2-[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]phenyl]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for methyl (4S)-5-[2-[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]phenyl]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is COC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCc1ccc(NC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of methyl (4S)-5-[2-[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]phenyl]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is TUIISZHMAFTHOP-MHZLTWQESA-N. The full InChI is InChI=1S/C37H52N6O10/c1-35(2,3)51-32(47)41-27(19-20-28(44)50-10)30(46)38-22-21-23-11-15-25(16-12-23)39-29(45)24-13-17-26(18-14-24)40-31(42-33(48)52-36(4,5)6)43-34(49)53-37(7,8)9/h11-18,27H,19-22H2,1-10H3,(H,38,46)(H,39,45)(H,41,47)(H2,40,42,43,48,49)/t27-/m0/s1.
What are the key properties of methyl (4S)-5-[2-[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]phenyl]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
methyl (4S)-5-[2-[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]phenyl]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 740.86 g/mol, XLogP of 5.48, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-[2-[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]phenyl]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 170781647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).