tert-butyl (2S)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-[4-(pyridin-3-ylmethoxy)phenyl]propanoate

C32H46N4O5 — CID 70060611

IUPACtert-butyl (2S)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-[4-(pyridin-3-ylmethoxy)phenyl]propanoate
SMILESCC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@@H](Cc1ccc(OCc2cccnc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H46N4O5/c1-23(2)19-27(35-31(39)36-17-8-6-7-9-18-36)29(37)34-28(30(38)41-32(3,4)5)20-24-12-14-26(15-13-24)40-22-25-11-10-16-33-21-25/h10-16,21,23,27-28H,6-9,17-20,22H2,1-5H3,(H,34,37)(H,35,39)/t27-,28-/m0/s1
InChIKeyLKNKENSRCPVYCG-NSOVKSMOSA-N
MW566.74 g/mol
LogP5.03
Rot. Bonds11

About tert-butyl (2S)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-[4-(pyridin-3-ylmethoxy)phenyl]propanoate

tert-butyl (2S)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-[4-(pyridin-3-ylmethoxy)phenyl]propanoate (PubChem CID 70060611) has the molecular formula C32H46N4O5 and a molecular weight of 566.74 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-[4-(pyridin-3-ylmethoxy)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-[4-(pyridin-3-ylmethoxy)phenyl]propanoate
PubChem CID70060611
Molecular FormulaC32H46N4O5
Molecular Weight566.74 g/mol
Exact Mass566.35
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-[4-(pyridin-3-ylmethoxy)phenyl]propanoate
SMILESCC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@@H](Cc1ccc(OCc2cccnc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H46N4O5/c1-23(2)19-27(35-31(39)36-17-8-6-7-9-18-36)29(37)34-28(30(38)41-32(3,4)5)20-24-12-14-26(15-13-24)40-22-25-11-10-16-33-21-25/h10-16,21,23,27-28H,6-9,17-20,22H2,1-5H3,(H,34,37)(H,35,39)/t27-,28-/m0/s1
InChIKeyLKNKENSRCPVYCG-NSOVKSMOSA-N
XLogP5.03
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70061106
N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]amino]pentan-2-yl]azepane-1-carboxamide
CID 70059494
tert-butyl (2R)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57119633
tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70060277
tert-butyl 2-[[4-methyl-2-(propan-2-ylcarbamoylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70058845
N-[4-methyl-1-[[1-[(2-methylpropan-2-yl)oxy]-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide
CID 18711790
tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57152503
tert-butyl 2-[[2-(benzylcarbamoylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70058969
tert-butyl 2-[[4-methyl-2-(quinoxaline-2-carbonylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70058884
N-[(2S)-4-methyl-1-[[(2S)-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide
CID 70061137
tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 10231726
tert-butyl (2S)-2-[[(2S)-2-[(2,6-dimethylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 10167313

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-[4-(pyridin-3-ylmethoxy)phenyl]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-[4-(pyridin-3-ylmethoxy)phenyl]propanoate (CID 70060611) is tert-butyl (2S)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-[4-(pyridin-3-ylmethoxy)phenyl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-[4-(pyridin-3-ylmethoxy)phenyl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-[4-(pyridin-3-ylmethoxy)phenyl]propanoate is CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@@H](Cc1ccc(OCc2cccnc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-[4-(pyridin-3-ylmethoxy)phenyl]propanoate?
The InChIKey is LKNKENSRCPVYCG-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H46N4O5/c1-23(2)19-27(35-31(39)36-17-8-6-7-9-18-36)29(37)34-28(30(38)41-32(3,4)5)20-24-12-14-26(15-13-24)40-22-25-11-10-16-33-21-25/h10-16,21,23,27-28H,6-9,17-20,22H2,1-5H3,(H,34,37)(H,35,39)/t27-,28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-[4-(pyridin-3-ylmethoxy)phenyl]propanoate?
tert-butyl (2S)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-[4-(pyridin-3-ylmethoxy)phenyl]propanoate has a molecular weight of 566.74 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-[4-(pyridin-3-ylmethoxy)phenyl]propanoate is sourced from PubChem (CID 70060611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).