methyl (2R)-2-[[3,5-di(cyclopenta-1,3-dien-1-yl)-4-ethynylbenzoyl]amino]-3-(1H-imidazol-5-yl)propanoate

C26H23N3O3 — CID 176831188

IUPACmethyl (2R)-2-[[3,5-di(cyclopenta-1,3-dien-1-yl)-4-ethynylbenzoyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESC#Cc1c(C2=CC=CC2)cc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)cc1C1=CC=CC1
InChIInChI=1S/C26H23N3O3/c1-3-21-22(17-8-4-5-9-17)12-19(13-23(21)18-10-6-7-11-18)25(30)29-24(26(31)32-2)14-20-15-27-16-28-20/h1,4-8,10,12-13,15-16,24H,9,11,14H2,2H3,(H,27,28)(H,29,30)/t24-/m1/s1
InChIKeyBKMDOQZYPTUJMV-XMMPIXPASA-N
MW425.49 g/mol
LogP3.59
Rot. Bonds7

About methyl (2R)-2-[[3,5-di(cyclopenta-1,3-dien-1-yl)-4-ethynylbenzoyl]amino]-3-(1H-imidazol-5-yl)propanoate

methyl (2R)-2-[[3,5-di(cyclopenta-1,3-dien-1-yl)-4-ethynylbenzoyl]amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 176831188) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is methyl (2R)-2-[[3,5-di(cyclopenta-1,3-dien-1-yl)-4-ethynylbenzoyl]amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[3,5-di(cyclopenta-1,3-dien-1-yl)-4-ethynylbenzoyl]amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID176831188
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Namemethyl (2R)-2-[[3,5-di(cyclopenta-1,3-dien-1-yl)-4-ethynylbenzoyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESC#Cc1c(C2=CC=CC2)cc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)cc1C1=CC=CC1
InChIInChI=1S/C26H23N3O3/c1-3-21-22(17-8-4-5-9-17)12-19(13-23(21)18-10-6-7-11-18)25(30)29-24(26(31)32-2)14-20-15-27-16-28-20/h1,4-8,10,12-13,15-16,24H,9,11,14H2,2H3,(H,27,28)(H,29,30)/t24-/m1/s1
InChIKeyBKMDOQZYPTUJMV-XMMPIXPASA-N
XLogP3.59
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[(4-ethynyl-3,5-dihydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831096
methyl (2R)-2-[[2,6-bis(ethenyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831214
[2,6-diformyl-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176830999
methyl (2R)-2-[(2-amino-4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831201
methyl (2R)-2-[(5-ethynylpyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 176830997
methyl (2R)-2-[(4-ethynyl-2,6-dinitrobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831141
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
methyl (2S)-2-[(2-fluoropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 103863386
methyl (2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-(1H-imidazol-5-yl)propanoate
CID 103874664
methyl (2S)-2-(hept-6-ynoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 103910192
butan-2-yl (2R)-2-[(4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831019
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 73353617

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[3,5-di(cyclopenta-1,3-dien-1-yl)-4-ethynylbenzoyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2R)-2-[[3,5-di(cyclopenta-1,3-dien-1-yl)-4-ethynylbenzoyl]amino]-3-(1H-imidazol-5-yl)propanoate (CID 176831188) is methyl (2R)-2-[[3,5-di(cyclopenta-1,3-dien-1-yl)-4-ethynylbenzoyl]amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-[[3,5-di(cyclopenta-1,3-dien-1-yl)-4-ethynylbenzoyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2R)-2-[[3,5-di(cyclopenta-1,3-dien-1-yl)-4-ethynylbenzoyl]amino]-3-(1H-imidazol-5-yl)propanoate is C#Cc1c(C2=CC=CC2)cc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)cc1C1=CC=CC1.
What is the InChIKey of methyl (2R)-2-[[3,5-di(cyclopenta-1,3-dien-1-yl)-4-ethynylbenzoyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is BKMDOQZYPTUJMV-XMMPIXPASA-N. The full InChI is InChI=1S/C26H23N3O3/c1-3-21-22(17-8-4-5-9-17)12-19(13-23(21)18-10-6-7-11-18)25(30)29-24(26(31)32-2)14-20-15-27-16-28-20/h1,4-8,10,12-13,15-16,24H,9,11,14H2,2H3,(H,27,28)(H,29,30)/t24-/m1/s1.
What are the key properties of methyl (2R)-2-[[3,5-di(cyclopenta-1,3-dien-1-yl)-4-ethynylbenzoyl]amino]-3-(1H-imidazol-5-yl)propanoate?
methyl (2R)-2-[[3,5-di(cyclopenta-1,3-dien-1-yl)-4-ethynylbenzoyl]amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 425.49 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[3,5-di(cyclopenta-1,3-dien-1-yl)-4-ethynylbenzoyl]amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 176831188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).