propan-2-yl 4-[[(2S)-1-[[(3S)-1,1-bis(cyclopropylmethyl)piperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide

C33H45IN4O5 — CID 45266393

IUPACpropan-2-yl 4-[[(2S)-1-[[(3S)-1,1-bis(cyclopropylmethyl)piperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide
SMILESCC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](CC3CC3)(CC3CC3)C2)cc1.[I-]
InChIInChI=1S/C33H44N4O5.HI/c1-22(2)42-32(40)26-11-13-27(14-12-26)35-33(41)36-30(18-23-9-15-29(38)16-10-23)31(39)34-28-4-3-17-37(21-28,19-24-5-6-24)20-25-7-8-25;/h9-16,22,24-25,28,30H,3-8,17-21H2,1-2H3,(H3-,34,35,36,38,39,40,41);1H/t28-,30-;/m0./s1
InChIKeyZFUPVYYWJGARQW-OLODFECESA-N
MW704.65 g/mol
LogP1.61
Rot. Bonds12

About propan-2-yl 4-[[(2S)-1-[[(3S)-1,1-bis(cyclopropylmethyl)piperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide

propan-2-yl 4-[[(2S)-1-[[(3S)-1,1-bis(cyclopropylmethyl)piperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide (PubChem CID 45266393) has the molecular formula C33H45IN4O5 and a molecular weight of 704.65 g/mol. Its IUPAC name is propan-2-yl 4-[[(2S)-1-[[(3S)-1,1-bis(cyclopropylmethyl)piperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide.

Molecular Properties

Compound Namepropan-2-yl 4-[[(2S)-1-[[(3S)-1,1-bis(cyclopropylmethyl)piperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide
PubChem CID45266393
Molecular FormulaC33H45IN4O5
Molecular Weight704.65 g/mol
Exact Mass704.24
IUPAC Namepropan-2-yl 4-[[(2S)-1-[[(3S)-1,1-bis(cyclopropylmethyl)piperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide
SMILESCC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](CC3CC3)(CC3CC3)C2)cc1.[I-]
InChIInChI=1S/C33H44N4O5.HI/c1-22(2)42-32(40)26-11-13-27(14-12-26)35-33(41)36-30(18-23-9-15-29(38)16-10-23)31(39)34-28-4-3-17-37(21-28,19-24-5-6-24)20-25-7-8-25;/h9-16,22,24-25,28,30H,3-8,17-21H2,1-2H3,(H3-,34,35,36,38,39,40,41);1H/t28-,30-;/m0./s1
InChIKeyZFUPVYYWJGARQW-OLODFECESA-N
XLogP1.61
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.65
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(2S)-1-[[(3S)-1,1-bis(cyclopropylmethyl)piperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide?
The IUPAC name of propan-2-yl 4-[[(2S)-1-[[(3S)-1,1-bis(cyclopropylmethyl)piperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide (CID 45266393) is propan-2-yl 4-[[(2S)-1-[[(3S)-1,1-bis(cyclopropylmethyl)piperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide.
What is the SMILES notation for propan-2-yl 4-[[(2S)-1-[[(3S)-1,1-bis(cyclopropylmethyl)piperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide?
The canonical SMILES for propan-2-yl 4-[[(2S)-1-[[(3S)-1,1-bis(cyclopropylmethyl)piperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide is CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](CC3CC3)(CC3CC3)C2)cc1.[I-].
What is the InChIKey of propan-2-yl 4-[[(2S)-1-[[(3S)-1,1-bis(cyclopropylmethyl)piperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide?
The InChIKey is ZFUPVYYWJGARQW-OLODFECESA-N. The full InChI is InChI=1S/C33H44N4O5.HI/c1-22(2)42-32(40)26-11-13-27(14-12-26)35-33(41)36-30(18-23-9-15-29(38)16-10-23)31(39)34-28-4-3-17-37(21-28,19-24-5-6-24)20-25-7-8-25;/h9-16,22,24-25,28,30H,3-8,17-21H2,1-2H3,(H3-,34,35,36,38,39,40,41);1H/t28-,30-;/m0./s1.
What are the key properties of propan-2-yl 4-[[(2S)-1-[[(3S)-1,1-bis(cyclopropylmethyl)piperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide?
propan-2-yl 4-[[(2S)-1-[[(3S)-1,1-bis(cyclopropylmethyl)piperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide has a molecular weight of 704.65 g/mol, XLogP of 1.61, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(2S)-1-[[(3S)-1,1-bis(cyclopropylmethyl)piperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide is sourced from PubChem (CID 45266393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).