methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate

C25H37N3O7 — CID 153492387

IUPACmethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate
SMILESCOC(=O)C(Cc1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1)NC(=O)C1CCCC1
InChIInChI=1S/C25H37N3O7/c1-24(2,3)34-22(31)28(23(32)35-25(4,5)6)19-13-12-16(15-26-19)14-18(21(30)33-7)27-20(29)17-10-8-9-11-17/h12-13,15,17-18H,8-11,14H2,1-7H3,(H,27,29)
InChIKeyKTDVAXOWPLUZMZ-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.15
Rot. Bonds6

About methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate

methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate (PubChem CID 153492387) has the molecular formula C25H37N3O7 and a molecular weight of 491.59 g/mol. Its IUPAC name is methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate
PubChem CID153492387
Molecular FormulaC25H37N3O7
Molecular Weight491.59 g/mol
Exact Mass491.26
IUPAC Namemethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate
SMILESCOC(=O)C(Cc1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1)NC(=O)C1CCCC1
InChIInChI=1S/C25H37N3O7/c1-24(2,3)34-22(31)28(23(32)35-25(4,5)6)19-13-12-16(15-26-19)14-18(21(30)33-7)27-20(29)17-10-8-9-11-17/h12-13,15,17-18H,8-11,14H2,1-7H3,(H,27,29)
InChIKeyKTDVAXOWPLUZMZ-UHFFFAOYSA-N
XLogP4.15
TPSA124.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate?
The IUPAC name of methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate (CID 153492387) is methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate.
What is the SMILES notation for methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate?
The canonical SMILES for methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate is COC(=O)C(Cc1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1)NC(=O)C1CCCC1.
What is the InChIKey of methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate?
The InChIKey is KTDVAXOWPLUZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O7/c1-24(2,3)34-22(31)28(23(32)35-25(4,5)6)19-13-12-16(15-26-19)14-18(21(30)33-7)27-20(29)17-10-8-9-11-17/h12-13,15,17-18H,8-11,14H2,1-7H3,(H,27,29).
What are the key properties of methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate?
methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate has a molecular weight of 491.59 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate is sourced from PubChem (CID 153492387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).