[2-[[(2S)-1-[[(2S)-1,1-bis(4-propan-2-ylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate

C35H45N3O5 — CID 162758959

IUPAC[2-[[(2S)-1-[[(2S)-1,1-bis(4-propan-2-ylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate
SMILESCCCC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(c1ccc(C(C)C)cc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C35H45N3O5/c1-9-10-30(39)43-33-29(42-8)19-20-36-32(33)35(41)38-24(7)34(40)37-23(6)31(27-15-11-25(12-16-27)21(2)3)28-17-13-26(14-18-28)22(4)5/h11-24,31H,9-10H2,1-8H3,(H,37,40)(H,38,41)/t23-,24-/m0/s1
InChIKeyMCTINDDWKVBSJR-ZEQRLZLVSA-N
MW587.76 g/mol
LogP6.50
Rot. Bonds13

About [2-[[(2S)-1-[[(2S)-1,1-bis(4-propan-2-ylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate

[2-[[(2S)-1-[[(2S)-1,1-bis(4-propan-2-ylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate (PubChem CID 162758959) has the molecular formula C35H45N3O5 and a molecular weight of 587.76 g/mol. Its IUPAC name is [2-[[(2S)-1-[[(2S)-1,1-bis(4-propan-2-ylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate.

Molecular Properties

Compound Name[2-[[(2S)-1-[[(2S)-1,1-bis(4-propan-2-ylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate
PubChem CID162758959
Molecular FormulaC35H45N3O5
Molecular Weight587.76 g/mol
Exact Mass587.34
IUPAC Name[2-[[(2S)-1-[[(2S)-1,1-bis(4-propan-2-ylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate
SMILESCCCC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(c1ccc(C(C)C)cc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C35H45N3O5/c1-9-10-30(39)43-33-29(42-8)19-20-36-32(33)35(41)38-24(7)34(40)37-23(6)31(27-15-11-25(12-16-27)21(2)3)28-17-13-26(14-18-28)22(4)5/h11-24,31H,9-10H2,1-8H3,(H,37,40)(H,38,41)/t23-,24-/m0/s1
InChIKeyMCTINDDWKVBSJR-ZEQRLZLVSA-N
XLogP6.50
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.76
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(2S)-1-[[(2S)-1,1-bis(4-propan-2-ylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate with MolForge

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Related Compounds

[2-[[(2S)-1-[[(2S)-1,1-bis(4-methylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162758929
[2-[[(2S)-1-[[(2R)-1,1-bis(4-fluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162758794
[2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162758713
[4-methoxy-2-[[(2S)-1-(3-methylbutan-2-ylamino)-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate
CID 162758923
[2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162758846
[2-[[(2S)-1-[2-[bis(3,5-difluorophenyl)methyl]-2-methylhydrazinyl]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] propanoate
CID 162758727
[2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 162758886
[2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162758831
[4-methoxy-2-[[(1S)-1-[1-methyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] propanoate
CID 162759083
[4-methoxy-2-[[(2S)-1-[(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] butanoate
CID 177338514
[(2S)-1-phenylpropan-2-yl] (2S)-2-[[4-methoxy-3-(3-methoxypropanoyloxy)pyridine-2-carbonyl]amino]propanoate
CID 145115332
[2-[[(2S)-1-[(2S)-1,1-diphenylpropan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 121463652

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-[[(2S)-1,1-bis(4-propan-2-ylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate?
The IUPAC name of [2-[[(2S)-1-[[(2S)-1,1-bis(4-propan-2-ylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate (CID 162758959) is [2-[[(2S)-1-[[(2S)-1,1-bis(4-propan-2-ylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate.
What is the SMILES notation for [2-[[(2S)-1-[[(2S)-1,1-bis(4-propan-2-ylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate?
The canonical SMILES for [2-[[(2S)-1-[[(2S)-1,1-bis(4-propan-2-ylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate is CCCC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(c1ccc(C(C)C)cc1)c1ccc(C(C)C)cc1.
What is the InChIKey of [2-[[(2S)-1-[[(2S)-1,1-bis(4-propan-2-ylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate?
The InChIKey is MCTINDDWKVBSJR-ZEQRLZLVSA-N. The full InChI is InChI=1S/C35H45N3O5/c1-9-10-30(39)43-33-29(42-8)19-20-36-32(33)35(41)38-24(7)34(40)37-23(6)31(27-15-11-25(12-16-27)21(2)3)28-17-13-26(14-18-28)22(4)5/h11-24,31H,9-10H2,1-8H3,(H,37,40)(H,38,41)/t23-,24-/m0/s1.
What are the key properties of [2-[[(2S)-1-[[(2S)-1,1-bis(4-propan-2-ylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate?
[2-[[(2S)-1-[[(2S)-1,1-bis(4-propan-2-ylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate has a molecular weight of 587.76 g/mol, XLogP of 6.50, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-1-[[(2S)-1,1-bis(4-propan-2-ylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate is sourced from PubChem (CID 162758959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).