2-methylpropyl N-[1-[[1-[[1-carbamimidoyl-2-(6-oxoheptoxy)piperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate

C28H52N6O7 — CID 22958001

IUPAC2-methylpropyl N-[1-[[1-[[1-carbamimidoyl-2-(6-oxoheptoxy)piperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
SMILES[H]/N=C(\N)N1CCCC(NC(=O)C(C)NC(=O)C(COC(C)(C)C)NC(=O)OCC(C)C)C1OCCCCCC(C)=O
InChIInChI=1S/C28H52N6O7/c1-18(2)16-40-27(38)33-22(17-41-28(5,6)7)24(37)31-20(4)23(36)32-21-13-11-14-34(26(29)30)25(21)39-15-10-8-9-12-19(3)35/h18,20-22,25H,8-17H2,1-7H3,(H3,29,30)(H,31,37)(H,32,36)(H,33,38)
InChIKeyDKAFVIGYHMHWIX-UHFFFAOYSA-N
MW584.76 g/mol
LogP2.02
Rot. Bonds16

About 2-methylpropyl N-[1-[[1-[[1-carbamimidoyl-2-(6-oxoheptoxy)piperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate

2-methylpropyl N-[1-[[1-[[1-carbamimidoyl-2-(6-oxoheptoxy)piperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate (PubChem CID 22958001) has the molecular formula C28H52N6O7 and a molecular weight of 584.76 g/mol. Its IUPAC name is 2-methylpropyl N-[1-[[1-[[1-carbamimidoyl-2-(6-oxoheptoxy)piperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[1-[[1-[[1-carbamimidoyl-2-(6-oxoheptoxy)piperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
PubChem CID22958001
Molecular FormulaC28H52N6O7
Molecular Weight584.76 g/mol
Exact Mass584.39
IUPAC Name2-methylpropyl N-[1-[[1-[[1-carbamimidoyl-2-(6-oxoheptoxy)piperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
SMILES[H]/N=C(\N)N1CCCC(NC(=O)C(C)NC(=O)C(COC(C)(C)C)NC(=O)OCC(C)C)C1OCCCCCC(C)=O
InChIInChI=1S/C28H52N6O7/c1-18(2)16-40-27(38)33-22(17-41-28(5,6)7)24(37)31-20(4)23(36)32-21-13-11-14-34(26(29)30)25(21)39-15-10-8-9-12-19(3)35/h18,20-22,25H,8-17H2,1-7H3,(H3,29,30)(H,31,37)(H,32,36)(H,33,38)
InChIKeyDKAFVIGYHMHWIX-UHFFFAOYSA-N
XLogP2.02
TPSA185.17 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.76
LogP ≤ 52.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-methylpropyl N-[1-[[1-[[1-carbamimidoyl-2-(6-oxoheptoxy)piperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[1-[[1-[[1-carbamimidoyl-2-(6-oxoheptoxy)piperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[1-[[1-[[1-carbamimidoyl-2-(6-oxoheptoxy)piperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate (CID 22958001) is 2-methylpropyl N-[1-[[1-[[1-carbamimidoyl-2-(6-oxoheptoxy)piperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[1-[[1-[[1-carbamimidoyl-2-(6-oxoheptoxy)piperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[1-[[1-[[1-carbamimidoyl-2-(6-oxoheptoxy)piperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate is [H]/N=C(\N)N1CCCC(NC(=O)C(C)NC(=O)C(COC(C)(C)C)NC(=O)OCC(C)C)C1OCCCCCC(C)=O.
What is the InChIKey of 2-methylpropyl N-[1-[[1-[[1-carbamimidoyl-2-(6-oxoheptoxy)piperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
The InChIKey is DKAFVIGYHMHWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N6O7/c1-18(2)16-40-27(38)33-22(17-41-28(5,6)7)24(37)31-20(4)23(36)32-21-13-11-14-34(26(29)30)25(21)39-15-10-8-9-12-19(3)35/h18,20-22,25H,8-17H2,1-7H3,(H3,29,30)(H,31,37)(H,32,36)(H,33,38).
What are the key properties of 2-methylpropyl N-[1-[[1-[[1-carbamimidoyl-2-(6-oxoheptoxy)piperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
2-methylpropyl N-[1-[[1-[[1-carbamimidoyl-2-(6-oxoheptoxy)piperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate has a molecular weight of 584.76 g/mol, XLogP of 2.02, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[1-[[1-[[1-carbamimidoyl-2-(6-oxoheptoxy)piperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 22958001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).