tert-butyl N-[(2S)-4-[[(Z)-2-cyano-2-isocyanoethenyl]-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C27H32N4O4 — CID 59973941

IUPACtert-butyl N-[(2S)-4-[[(Z)-2-cyano-2-isocyanoethenyl]-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILES[C-]#[N+]/C(C#N)=C\N(Cc1ccc(OC)cc1)CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H32N4O4/c1-27(2,3)35-26(33)30-24(15-20-9-7-6-8-10-20)25(32)19-31(18-22(16-28)29-4)17-21-11-13-23(34-5)14-12-21/h6-14,18,24-25,32H,15,17,19H2,1-3,5H3,(H,30,33)/b22-18-/t24-,25?/m0/s1
InChIKeyAXPDDGBIJHOPNP-UVQMILGGSA-N
MW476.58 g/mol
LogP4.28
Rot. Bonds10

About tert-butyl N-[(2S)-4-[[(Z)-2-cyano-2-isocyanoethenyl]-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S)-4-[[(Z)-2-cyano-2-isocyanoethenyl]-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59973941) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[[(Z)-2-cyano-2-isocyanoethenyl]-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-[[(Z)-2-cyano-2-isocyanoethenyl]-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID59973941
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Nametert-butyl N-[(2S)-4-[[(Z)-2-cyano-2-isocyanoethenyl]-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILES[C-]#[N+]/C(C#N)=C\N(Cc1ccc(OC)cc1)CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H32N4O4/c1-27(2,3)35-26(33)30-24(15-20-9-7-6-8-10-20)25(32)19-31(18-22(16-28)29-4)17-21-11-13-23(34-5)14-12-21/h6-14,18,24-25,32H,15,17,19H2,1-3,5H3,(H,30,33)/b22-18-/t24-,25?/m0/s1
InChIKeyAXPDDGBIJHOPNP-UVQMILGGSA-N
XLogP4.28
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-4-[(cyclopentylideneamino)-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59090622
tert-butyl N-[(2S,3R)-4-cyano-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 68888451
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 70052352
tert-butyl N-[(2S,3R)-4-[cyclohexyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5279196
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(E)-2-methylpropylideneamino]amino]-1-phenylbutan-2-yl]carbamate
CID 59787871
[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] methanesulfonate
CID 139887294
tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 10813492
tert-butyl N-[(1S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 90203735
tert-butyl N-[4-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-3-methyl-1-phenylbutan-2-yl]carbamate
CID 142011984
benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59031962
2-[cyano(phenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 174349720

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[[(Z)-2-cyano-2-isocyanoethenyl]-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-[[(Z)-2-cyano-2-isocyanoethenyl]-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59973941) is tert-butyl N-[(2S)-4-[[(Z)-2-cyano-2-isocyanoethenyl]-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-[[(Z)-2-cyano-2-isocyanoethenyl]-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-[[(Z)-2-cyano-2-isocyanoethenyl]-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is [C-]#[N+]/C(C#N)=C\N(Cc1ccc(OC)cc1)CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-4-[[(Z)-2-cyano-2-isocyanoethenyl]-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is AXPDDGBIJHOPNP-UVQMILGGSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-27(2,3)35-26(33)30-24(15-20-9-7-6-8-10-20)25(32)19-31(18-22(16-28)29-4)17-21-11-13-23(34-5)14-12-21/h6-14,18,24-25,32H,15,17,19H2,1-3,5H3,(H,30,33)/b22-18-/t24-,25?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-[[(Z)-2-cyano-2-isocyanoethenyl]-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-[[(Z)-2-cyano-2-isocyanoethenyl]-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 476.58 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-[[(Z)-2-cyano-2-isocyanoethenyl]-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59973941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).