4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylic acid;hydrochloride

C29H52ClN5O8 — CID 70237642

IUPAC4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylic acid;hydrochloride
SMILESCCOC(=O)[C@@H](N)CNC(=O)CNC(=O)C(CCC1CCN(C(=O)O)CC1)CCC1CCN(C(=O)OC(C)(C)C)CC1.Cl
InChIInChI=1S/C29H51N5O8.ClH/c1-5-41-26(37)23(30)18-31-24(35)19-32-25(36)22(8-6-20-10-14-33(15-11-20)27(38)39)9-7-21-12-16-34(17-13-21)28(40)42-29(2,3)4;/h20-23H,5-19,30H2,1-4H3,(H,31,35)(H,32,36)(H,38,39);1H/t22?,23-;/m0./s1
InChIKeyAIELCNNMLWUKJN-AEELKVOVSA-N
MW634.22 g/mol
LogP2.74
Rot. Bonds13

About 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylic acid;hydrochloride

4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylic acid;hydrochloride (PubChem CID 70237642) has the molecular formula C29H52ClN5O8 and a molecular weight of 634.22 g/mol. Its IUPAC name is 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylic acid;hydrochloride
PubChem CID70237642
Molecular FormulaC29H52ClN5O8
Molecular Weight634.22 g/mol
Exact Mass633.35
IUPAC Name4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylic acid;hydrochloride
SMILESCCOC(=O)[C@@H](N)CNC(=O)CNC(=O)C(CCC1CCN(C(=O)O)CC1)CCC1CCN(C(=O)OC(C)(C)C)CC1.Cl
InChIInChI=1S/C29H51N5O8.ClH/c1-5-41-26(37)23(30)18-31-24(35)19-32-25(36)22(8-6-20-10-14-33(15-11-20)27(38)39)9-7-21-12-16-34(17-13-21)28(40)42-29(2,3)4;/h20-23H,5-19,30H2,1-4H3,(H,31,35)(H,32,36)(H,38,39);1H/t22?,23-;/m0./s1
InChIKeyAIELCNNMLWUKJN-AEELKVOVSA-N
XLogP2.74
TPSA180.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.22
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylic acid;hydrochloride?
The IUPAC name of 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylic acid;hydrochloride (CID 70237642) is 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylic acid;hydrochloride is CCOC(=O)[C@@H](N)CNC(=O)CNC(=O)C(CCC1CCN(C(=O)O)CC1)CCC1CCN(C(=O)OC(C)(C)C)CC1.Cl.
What is the InChIKey of 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylic acid;hydrochloride?
The InChIKey is AIELCNNMLWUKJN-AEELKVOVSA-N. The full InChI is InChI=1S/C29H51N5O8.ClH/c1-5-41-26(37)23(30)18-31-24(35)19-32-25(36)22(8-6-20-10-14-33(15-11-20)27(38)39)9-7-21-12-16-34(17-13-21)28(40)42-29(2,3)4;/h20-23H,5-19,30H2,1-4H3,(H,31,35)(H,32,36)(H,38,39);1H/t22?,23-;/m0./s1.
What are the key properties of 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylic acid;hydrochloride?
4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylic acid;hydrochloride has a molecular weight of 634.22 g/mol, XLogP of 2.74, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 70237642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).