2-(acetamidomethyl)-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid

C25H42N4O7 — CID 70094137

IUPAC2-(acetamidomethyl)-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESCC(=O)NCC(CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)O
InChIInChI=1S/C25H42N4O7/c1-17(30)26-14-20(23(33)34)15-27-22(32)19-6-5-11-29(16-19)21(31)8-7-18-9-12-28(13-10-18)24(35)36-25(2,3)4/h18-20H,5-16H2,1-4H3,(H,26,30)(H,27,32)(H,33,34)/t19-,20?/m1/s1
InChIKeyFWOMWCSWBUJOLL-FIWHBWSRSA-N
MW510.63 g/mol
LogP1.61
Rot. Bonds9

About 2-(acetamidomethyl)-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid

2-(acetamidomethyl)-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 70094137) has the molecular formula C25H42N4O7 and a molecular weight of 510.63 g/mol. Its IUPAC name is 2-(acetamidomethyl)-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(acetamidomethyl)-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid
PubChem CID70094137
Molecular FormulaC25H42N4O7
Molecular Weight510.63 g/mol
Exact Mass510.31
IUPAC Name2-(acetamidomethyl)-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESCC(=O)NCC(CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)O
InChIInChI=1S/C25H42N4O7/c1-17(30)26-14-20(23(33)34)15-27-22(32)19-6-5-11-29(16-19)21(31)8-7-18-9-12-28(13-10-18)24(35)36-25(2,3)4/h18-20H,5-16H2,1-4H3,(H,26,30)(H,27,32)(H,33,34)/t19-,20?/m1/s1
InChIKeyFWOMWCSWBUJOLL-FIWHBWSRSA-N
XLogP1.61
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(acetamidomethyl)-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2-(acetamidomethyl)-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid (CID 70094137) is 2-(acetamidomethyl)-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-(acetamidomethyl)-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-(acetamidomethyl)-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid is CC(=O)NCC(CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)O.
What is the InChIKey of 2-(acetamidomethyl)-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is FWOMWCSWBUJOLL-FIWHBWSRSA-N. The full InChI is InChI=1S/C25H42N4O7/c1-17(30)26-14-20(23(33)34)15-27-22(32)19-6-5-11-29(16-19)21(31)8-7-18-9-12-28(13-10-18)24(35)36-25(2,3)4/h18-20H,5-16H2,1-4H3,(H,26,30)(H,27,32)(H,33,34)/t19-,20?/m1/s1.
What are the key properties of 2-(acetamidomethyl)-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
2-(acetamidomethyl)-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 510.63 g/mol, XLogP of 1.61, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetamidomethyl)-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 70094137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).