benzyl (2S)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl-methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

C38H58N4O7 — CID 91567472

IUPACbenzyl (2S)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl-methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
SMILESCN(CCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C38H58N4O7/c1-36(2,3)47-30-22-20-28(21-23-30)26-31(32(43)46-27-29-18-14-13-15-19-29)42(10)25-17-12-11-16-24-39-33(40-34(44)48-37(4,5)6)41-35(45)49-38(7,8)9/h13-15,18-23,31H,11-12,16-17,24-27H2,1-10H3,(H2,39,40,41,44,45)/t31-/m0/s1
InChIKeyQNQZTEXFMQLLPF-HKBQPEDESA-N
MW682.90 g/mol
LogP7.42
Rot. Bonds14

About benzyl (2S)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl-methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

benzyl (2S)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl-methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (PubChem CID 91567472) has the molecular formula C38H58N4O7 and a molecular weight of 682.90 g/mol. Its IUPAC name is benzyl (2S)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl-methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl-methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
PubChem CID91567472
Molecular FormulaC38H58N4O7
Molecular Weight682.90 g/mol
Exact Mass682.43
IUPAC Namebenzyl (2S)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl-methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
SMILESCN(CCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C38H58N4O7/c1-36(2,3)47-30-22-20-28(21-23-30)26-31(32(43)46-27-29-18-14-13-15-19-29)42(10)25-17-12-11-16-24-39-33(40-34(44)48-37(4,5)6)41-35(45)49-38(7,8)9/h13-15,18-23,31H,11-12,16-17,24-27H2,1-10H3,(H2,39,40,41,44,45)/t31-/m0/s1
InChIKeyQNQZTEXFMQLLPF-HKBQPEDESA-N
XLogP7.42
TPSA127.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.90
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 25216027
methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 12012207
benzyl N-[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamate
CID 54060467
benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
CID 25092307
benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
CID 11814875
methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(difluoromethyl)-2-(phenylmethoxycarbonylamino)pentanoate
CID 10816919
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 16720424
tert-butyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 13178799
tert-butyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 3103082
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
tert-butyl N-[N'-[5-amino-6-(dimethylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 137464968
6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid
CID 59630575

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl-methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The IUPAC name of benzyl (2S)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl-methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (CID 91567472) is benzyl (2S)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl-methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.
What is the SMILES notation for benzyl (2S)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl-methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The canonical SMILES for benzyl (2S)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl-methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is CN(CCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl-methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The InChIKey is QNQZTEXFMQLLPF-HKBQPEDESA-N. The full InChI is InChI=1S/C38H58N4O7/c1-36(2,3)47-30-22-20-28(21-23-30)26-31(32(43)46-27-29-18-14-13-15-19-29)42(10)25-17-12-11-16-24-39-33(40-34(44)48-37(4,5)6)41-35(45)49-38(7,8)9/h13-15,18-23,31H,11-12,16-17,24-27H2,1-10H3,(H2,39,40,41,44,45)/t31-/m0/s1.
What are the key properties of benzyl (2S)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl-methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
benzyl (2S)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl-methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate has a molecular weight of 682.90 g/mol, XLogP of 7.42, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl-methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 91567472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).