tert-butyl (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[[(ethoxycarbonylamino)-(propan-2-ylamino)methylidene]amino]pentanoate

C35H45N5O6 — CID 86622143

IUPACtert-butyl (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[[(ethoxycarbonylamino)-(propan-2-ylamino)methylidene]amino]pentanoate
SMILESCCOC(=O)N/C(=N/CCC[C@H](NC(=O)c1cccn(C(c2ccccc2)c2ccccc2)c1=O)C(=O)OC(C)(C)C)NC(C)C
InChIInChI=1S/C35H45N5O6/c1-7-45-34(44)39-33(37-24(2)3)36-22-14-21-28(32(43)46-35(4,5)6)38-30(41)27-20-15-23-40(31(27)42)29(25-16-10-8-11-17-25)26-18-12-9-13-19-26/h8-13,15-20,23-24,28-29H,7,14,21-22H2,1-6H3,(H,38,41)(H2,36,37,39,44)/t28-/m0/s1
InChIKeyWCMZJMSVVDMYFU-NDEPHWFRSA-N
MW631.77 g/mol
LogP4.81
Rot. Bonds12

About tert-butyl (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[[(ethoxycarbonylamino)-(propan-2-ylamino)methylidene]amino]pentanoate

tert-butyl (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[[(ethoxycarbonylamino)-(propan-2-ylamino)methylidene]amino]pentanoate (PubChem CID 86622143) has the molecular formula C35H45N5O6 and a molecular weight of 631.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[[(ethoxycarbonylamino)-(propan-2-ylamino)methylidene]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[[(ethoxycarbonylamino)-(propan-2-ylamino)methylidene]amino]pentanoate
PubChem CID86622143
Molecular FormulaC35H45N5O6
Molecular Weight631.77 g/mol
Exact Mass631.34
IUPAC Nametert-butyl (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[[(ethoxycarbonylamino)-(propan-2-ylamino)methylidene]amino]pentanoate
SMILESCCOC(=O)N/C(=N/CCC[C@H](NC(=O)c1cccn(C(c2ccccc2)c2ccccc2)c1=O)C(=O)OC(C)(C)C)NC(C)C
InChIInChI=1S/C35H45N5O6/c1-7-45-34(44)39-33(37-24(2)3)36-22-14-21-28(32(43)46-35(4,5)6)38-30(41)27-20-15-23-40(31(27)42)29(25-16-10-8-11-17-25)26-18-12-9-13-19-26/h8-13,15-20,23-24,28-29H,7,14,21-22H2,1-6H3,(H,38,41)(H2,36,37,39,44)/t28-/m0/s1
InChIKeyWCMZJMSVVDMYFU-NDEPHWFRSA-N
XLogP4.81
TPSA140.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.77
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

(2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25158029
methyl (2S)-4-amino-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]butanoate
CID 59774998
(2S)-5-[[amino-(2,2-dihydroxyhydrazinyl)methylidene]amino]-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
CID 89250492
(2R)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid;methyl (2R)-5-(1-aminoethylideneamino)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoate;2,2,2-trifluoroacetaldehyde
CID 162148557
tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxo-6-phenylpyridine-3-carbonyl)amino]pentanoate
CID 59775001
tert-butyl (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoate
CID 86752354
(2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[(2-methylcyclopropyl)amino]pentanoic acid
CID 143710002
tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134235361
(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
CID 69269494
1-benzhydryl-3-methylpyridin-2-one;ethyl 6-(1-aminoethylideneamino)-2-formamidohexanoate
CID 143710066
tert-butyl (2S)-6-amino-2-(naphthalene-1-carbonylamino)hexanoate
CID 102277216
tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoate
CID 91000277

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[[(ethoxycarbonylamino)-(propan-2-ylamino)methylidene]amino]pentanoate?
The IUPAC name of tert-butyl (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[[(ethoxycarbonylamino)-(propan-2-ylamino)methylidene]amino]pentanoate (CID 86622143) is tert-butyl (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[[(ethoxycarbonylamino)-(propan-2-ylamino)methylidene]amino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[[(ethoxycarbonylamino)-(propan-2-ylamino)methylidene]amino]pentanoate?
The canonical SMILES for tert-butyl (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[[(ethoxycarbonylamino)-(propan-2-ylamino)methylidene]amino]pentanoate is CCOC(=O)N/C(=N/CCC[C@H](NC(=O)c1cccn(C(c2ccccc2)c2ccccc2)c1=O)C(=O)OC(C)(C)C)NC(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[[(ethoxycarbonylamino)-(propan-2-ylamino)methylidene]amino]pentanoate?
The InChIKey is WCMZJMSVVDMYFU-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H45N5O6/c1-7-45-34(44)39-33(37-24(2)3)36-22-14-21-28(32(43)46-35(4,5)6)38-30(41)27-20-15-23-40(31(27)42)29(25-16-10-8-11-17-25)26-18-12-9-13-19-26/h8-13,15-20,23-24,28-29H,7,14,21-22H2,1-6H3,(H,38,41)(H2,36,37,39,44)/t28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[[(ethoxycarbonylamino)-(propan-2-ylamino)methylidene]amino]pentanoate?
tert-butyl (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[[(ethoxycarbonylamino)-(propan-2-ylamino)methylidene]amino]pentanoate has a molecular weight of 631.77 g/mol, XLogP of 4.81, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[[(ethoxycarbonylamino)-(propan-2-ylamino)methylidene]amino]pentanoate is sourced from PubChem (CID 86622143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).