methyl N-[2-[(R)-[(3R)-4-[methylamino-[(2S)-1-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate

C26H42N4O5 — CID 68708810

IUPACmethyl N-[2-[(R)-[(3R)-4-[methylamino-[(2S)-1-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate
SMILESCNN(C(=O)C1CCNC[C@@H]1[C@@H](OCCNC(=O)OC)c1ccccc1)[C@@H](C)CC1CCOCC1
InChIInChI=1S/C26H42N4O5/c1-19(17-20-10-14-34-15-11-20)30(27-2)25(31)22-9-12-28-18-23(22)24(21-7-5-4-6-8-21)35-16-13-29-26(32)33-3/h4-8,19-20,22-24,27-28H,9-18H2,1-3H3,(H,29,32)/t19-,22?,23-,24-/m0/s1
InChIKeyBAONVWJFUOBAAW-LVBOMXODSA-N
MW490.65 g/mol
LogP2.49
Rot. Bonds11

About methyl N-[2-[(R)-[(3R)-4-[methylamino-[(2S)-1-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate

methyl N-[2-[(R)-[(3R)-4-[methylamino-[(2S)-1-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate (PubChem CID 68708810) has the molecular formula C26H42N4O5 and a molecular weight of 490.65 g/mol. Its IUPAC name is methyl N-[2-[(R)-[(3R)-4-[methylamino-[(2S)-1-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(R)-[(3R)-4-[methylamino-[(2S)-1-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate
PubChem CID68708810
Molecular FormulaC26H42N4O5
Molecular Weight490.65 g/mol
Exact Mass490.32
IUPAC Namemethyl N-[2-[(R)-[(3R)-4-[methylamino-[(2S)-1-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate
SMILESCNN(C(=O)C1CCNC[C@@H]1[C@@H](OCCNC(=O)OC)c1ccccc1)[C@@H](C)CC1CCOCC1
InChIInChI=1S/C26H42N4O5/c1-19(17-20-10-14-34-15-11-20)30(27-2)25(31)22-9-12-28-18-23(22)24(21-7-5-4-6-8-21)35-16-13-29-26(32)33-3/h4-8,19-20,22-24,27-28H,9-18H2,1-3H3,(H,29,32)/t19-,22?,23-,24-/m0/s1
InChIKeyBAONVWJFUOBAAW-LVBOMXODSA-N
XLogP2.49
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(R)-[(3R)-4-[methylamino-[(2S)-1-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate?
The IUPAC name of methyl N-[2-[(R)-[(3R)-4-[methylamino-[(2S)-1-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate (CID 68708810) is methyl N-[2-[(R)-[(3R)-4-[methylamino-[(2S)-1-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(R)-[(3R)-4-[methylamino-[(2S)-1-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[(R)-[(3R)-4-[methylamino-[(2S)-1-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate is CNN(C(=O)C1CCNC[C@@H]1[C@@H](OCCNC(=O)OC)c1ccccc1)[C@@H](C)CC1CCOCC1.
What is the InChIKey of methyl N-[2-[(R)-[(3R)-4-[methylamino-[(2S)-1-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate?
The InChIKey is BAONVWJFUOBAAW-LVBOMXODSA-N. The full InChI is InChI=1S/C26H42N4O5/c1-19(17-20-10-14-34-15-11-20)30(27-2)25(31)22-9-12-28-18-23(22)24(21-7-5-4-6-8-21)35-16-13-29-26(32)33-3/h4-8,19-20,22-24,27-28H,9-18H2,1-3H3,(H,29,32)/t19-,22?,23-,24-/m0/s1.
What are the key properties of methyl N-[2-[(R)-[(3R)-4-[methylamino-[(2S)-1-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate?
methyl N-[2-[(R)-[(3R)-4-[methylamino-[(2S)-1-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate has a molecular weight of 490.65 g/mol, XLogP of 2.49, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(R)-[(3R)-4-[methylamino-[(2S)-1-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate is sourced from PubChem (CID 68708810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).