methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate

C25H41N5O6 — CID 118313258

IUPACmethyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate
SMILESCOC[C@H]1CO[C@@H](C(=O)N(C2CC2)[C@@H](C)c2cc(C3CCOCC3)n(CCCNC(=O)OC)n2)CN1
InChIInChI=1S/C25H41N5O6/c1-17(30(20-5-6-20)24(31)23-14-27-19(15-33-2)16-36-23)21-13-22(18-7-11-35-12-8-18)29(28-21)10-4-9-26-25(32)34-3/h13,17-20,23,27H,4-12,14-16H2,1-3H3,(H,26,32)/t17-,19-,23+/m0/s1
InChIKeyJWMQEHYQJHJOEL-WCAVRKLYSA-N
MW507.63 g/mol
LogP1.58
Rot. Bonds11

About methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate

methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate (PubChem CID 118313258) has the molecular formula C25H41N5O6 and a molecular weight of 507.63 g/mol. Its IUPAC name is methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate
PubChem CID118313258
Molecular FormulaC25H41N5O6
Molecular Weight507.63 g/mol
Exact Mass507.31
IUPAC Namemethyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate
SMILESCOC[C@H]1CO[C@@H](C(=O)N(C2CC2)[C@@H](C)c2cc(C3CCOCC3)n(CCCNC(=O)OC)n2)CN1
InChIInChI=1S/C25H41N5O6/c1-17(30(20-5-6-20)24(31)23-14-27-19(15-33-2)16-36-23)21-13-22(18-7-11-35-12-8-18)29(28-21)10-4-9-26-25(32)34-3/h13,17-20,23,27H,4-12,14-16H2,1-3H3,(H,26,32)/t17-,19-,23+/m0/s1
InChIKeyJWMQEHYQJHJOEL-WCAVRKLYSA-N
XLogP1.58
TPSA116.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate (CID 118313258) is methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate is COC[C@H]1CO[C@@H](C(=O)N(C2CC2)[C@@H](C)c2cc(C3CCOCC3)n(CCCNC(=O)OC)n2)CN1.
What is the InChIKey of methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate?
The InChIKey is JWMQEHYQJHJOEL-WCAVRKLYSA-N. The full InChI is InChI=1S/C25H41N5O6/c1-17(30(20-5-6-20)24(31)23-14-27-19(15-33-2)16-36-23)21-13-22(18-7-11-35-12-8-18)29(28-21)10-4-9-26-25(32)34-3/h13,17-20,23,27H,4-12,14-16H2,1-3H3,(H,26,32)/t17-,19-,23+/m0/s1.
What are the key properties of methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate?
methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate has a molecular weight of 507.63 g/mol, XLogP of 1.58, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate is sourced from PubChem (CID 118313258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).