[4-[(2S)-2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pent-4-enoyl]amino]-3-oxo-3-(1-propan-2-yloxycarbonyloxyethoxy)propyl]phenyl] 4-carbamoylpiperidine-1-carboxylate

C37H48N4O11 — CID 155219671

IUPAC[4-[(2S)-2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pent-4-enoyl]amino]-3-oxo-3-(1-propan-2-yloxycarbonyloxyethoxy)propyl]phenyl] 4-carbamoylpiperidine-1-carboxylate
SMILESC=C(C)C[C@H](NC(=O)COc1ccccc1C)C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCC(C(N)=O)CC2)cc1)C(=O)OC(C)OC(=O)OC(C)C
InChIInChI=1S/C37H48N4O11/c1-22(2)19-29(39-32(42)21-48-31-10-8-7-9-24(31)5)34(44)40-30(35(45)50-25(6)51-37(47)49-23(3)4)20-26-11-13-28(14-12-26)52-36(46)41-17-15-27(16-18-41)33(38)43/h7-14,23,25,27,29-30H,1,15-21H2,2-6H3,(H2,38,43)(H,39,42)(H,40,44)/t25?,29-,30-/m0/s1
InChIKeyNQWYTRHEDOPEDK-PBHOPYEPSA-N
MW724.81 g/mol
LogP3.70
Rot. Bonds16

About [4-[(2S)-2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pent-4-enoyl]amino]-3-oxo-3-(1-propan-2-yloxycarbonyloxyethoxy)propyl]phenyl] 4-carbamoylpiperidine-1-carboxylate

[4-[(2S)-2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pent-4-enoyl]amino]-3-oxo-3-(1-propan-2-yloxycarbonyloxyethoxy)propyl]phenyl] 4-carbamoylpiperidine-1-carboxylate (PubChem CID 155219671) has the molecular formula C37H48N4O11 and a molecular weight of 724.81 g/mol. Its IUPAC name is [4-[(2S)-2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pent-4-enoyl]amino]-3-oxo-3-(1-propan-2-yloxycarbonyloxyethoxy)propyl]phenyl] 4-carbamoylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[4-[(2S)-2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pent-4-enoyl]amino]-3-oxo-3-(1-propan-2-yloxycarbonyloxyethoxy)propyl]phenyl] 4-carbamoylpiperidine-1-carboxylate
PubChem CID155219671
Molecular FormulaC37H48N4O11
Molecular Weight724.81 g/mol
Exact Mass724.33
IUPAC Name[4-[(2S)-2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pent-4-enoyl]amino]-3-oxo-3-(1-propan-2-yloxycarbonyloxyethoxy)propyl]phenyl] 4-carbamoylpiperidine-1-carboxylate
SMILESC=C(C)C[C@H](NC(=O)COc1ccccc1C)C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCC(C(N)=O)CC2)cc1)C(=O)OC(C)OC(=O)OC(C)C
InChIInChI=1S/C37H48N4O11/c1-22(2)19-29(39-32(42)21-48-31-10-8-7-9-24(31)5)34(44)40-30(35(45)50-25(6)51-37(47)49-23(3)4)20-26-11-13-28(14-12-26)52-36(46)41-17-15-27(16-18-41)33(38)43/h7-14,23,25,27,29-30H,1,15-21H2,2-6H3,(H2,38,43)(H,39,42)(H,40,44)/t25?,29-,30-/m0/s1
InChIKeyNQWYTRHEDOPEDK-PBHOPYEPSA-N
XLogP3.70
TPSA201.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.81
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-[(2S)-3-[1-(2-hydroxypropanoyloxy)ethoxy]-2-[[4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-3-oxopropyl]phenyl] 4-carbamoylpiperidine-1-carboxylate
CID 174233054
(2S)-2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-3-[4-[4-[(2-phenylacetyl)amino]piperidine-1-carbonyl]oxyphenyl]propanoic acid
CID 56994574
2-[[2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-methylpentanoyl]amino]-3-[4-[4-[(2-phenylacetyl)amino]piperidine-1-carbonyl]oxyphenyl]propanoic acid
CID 22556562
ethyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 43877584
[4-[(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
CID 22901171
5-(diaminomethylideneamino)-2-[[4-methyl-2-[[3-phenyl-2-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]propanoyl]amino]pentanoyl]amino]pentanoic acid
CID 3829991
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(2-methylphenoxy)acetamide
CID 110819454
potassium;hydride;2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]propanoic acid
CID 173234898
methyl 2-[[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanoate
CID 17177933
1-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxamide
CID 30144017
1-[2-(2-ethylphenoxy)propanoyl]piperidine-4-carboxamide
CID 43886059
2-[[2-(4-acetyloxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 23218299

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pent-4-enoyl]amino]-3-oxo-3-(1-propan-2-yloxycarbonyloxyethoxy)propyl]phenyl] 4-carbamoylpiperidine-1-carboxylate?
The IUPAC name of [4-[(2S)-2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pent-4-enoyl]amino]-3-oxo-3-(1-propan-2-yloxycarbonyloxyethoxy)propyl]phenyl] 4-carbamoylpiperidine-1-carboxylate (CID 155219671) is [4-[(2S)-2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pent-4-enoyl]amino]-3-oxo-3-(1-propan-2-yloxycarbonyloxyethoxy)propyl]phenyl] 4-carbamoylpiperidine-1-carboxylate.
What is the SMILES notation for [4-[(2S)-2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pent-4-enoyl]amino]-3-oxo-3-(1-propan-2-yloxycarbonyloxyethoxy)propyl]phenyl] 4-carbamoylpiperidine-1-carboxylate?
The canonical SMILES for [4-[(2S)-2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pent-4-enoyl]amino]-3-oxo-3-(1-propan-2-yloxycarbonyloxyethoxy)propyl]phenyl] 4-carbamoylpiperidine-1-carboxylate is C=C(C)C[C@H](NC(=O)COc1ccccc1C)C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCC(C(N)=O)CC2)cc1)C(=O)OC(C)OC(=O)OC(C)C.
What is the InChIKey of [4-[(2S)-2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pent-4-enoyl]amino]-3-oxo-3-(1-propan-2-yloxycarbonyloxyethoxy)propyl]phenyl] 4-carbamoylpiperidine-1-carboxylate?
The InChIKey is NQWYTRHEDOPEDK-PBHOPYEPSA-N. The full InChI is InChI=1S/C37H48N4O11/c1-22(2)19-29(39-32(42)21-48-31-10-8-7-9-24(31)5)34(44)40-30(35(45)50-25(6)51-37(47)49-23(3)4)20-26-11-13-28(14-12-26)52-36(46)41-17-15-27(16-18-41)33(38)43/h7-14,23,25,27,29-30H,1,15-21H2,2-6H3,(H2,38,43)(H,39,42)(H,40,44)/t25?,29-,30-/m0/s1.
What are the key properties of [4-[(2S)-2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pent-4-enoyl]amino]-3-oxo-3-(1-propan-2-yloxycarbonyloxyethoxy)propyl]phenyl] 4-carbamoylpiperidine-1-carboxylate?
[4-[(2S)-2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pent-4-enoyl]amino]-3-oxo-3-(1-propan-2-yloxycarbonyloxyethoxy)propyl]phenyl] 4-carbamoylpiperidine-1-carboxylate has a molecular weight of 724.81 g/mol, XLogP of 3.70, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pent-4-enoyl]amino]-3-oxo-3-(1-propan-2-yloxycarbonyloxyethoxy)propyl]phenyl] 4-carbamoylpiperidine-1-carboxylate is sourced from PubChem (CID 155219671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).