[3-methoxypropyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino] cyclopropanecarboxylate

C20H36N2O6 — CID 175481335

IUPAC[3-methoxypropyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino] cyclopropanecarboxylate
SMILESCOCCCN(OC(=O)C1CC1)C(=O)[C@H](CC(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H36N2O6/c1-14(2)13-16(21(6)19(25)27-20(3,4)5)17(23)22(11-8-12-26-7)28-18(24)15-9-10-15/h14-16H,8-13H2,1-7H3/t16-/m0/s1
InChIKeyDZQIWFNGTKMPAQ-INIZCTEOSA-N
MW400.52 g/mol
LogP3.00
Rot. Bonds9

About [3-methoxypropyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino] cyclopropanecarboxylate

[3-methoxypropyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino] cyclopropanecarboxylate (PubChem CID 175481335) has the molecular formula C20H36N2O6 and a molecular weight of 400.52 g/mol. Its IUPAC name is [3-methoxypropyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino] cyclopropanecarboxylate.

Molecular Properties

Compound Name[3-methoxypropyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino] cyclopropanecarboxylate
PubChem CID175481335
Molecular FormulaC20H36N2O6
Molecular Weight400.52 g/mol
Exact Mass400.26
IUPAC Name[3-methoxypropyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino] cyclopropanecarboxylate
SMILESCOCCCN(OC(=O)C1CC1)C(=O)[C@H](CC(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H36N2O6/c1-14(2)13-16(21(6)19(25)27-20(3,4)5)17(23)22(11-8-12-26-7)28-18(24)15-9-10-15/h14-16H,8-13H2,1-7H3/t16-/m0/s1
InChIKeyDZQIWFNGTKMPAQ-INIZCTEOSA-N
XLogP3.00
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-methoxypropyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino] cyclopropanecarboxylate with MolForge

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Related Compounds

tert-butyl N-(1-hydroxy-5-methyl-2-oxohexan-3-yl)-N-methylcarbamate
CID 23567010
tert-butyl N-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamate
CID 141416319
(2R)-4-(2-methoxyethyl)-1-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid;hydrochloride
CID 175481485
3-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 85357237
4-hydroxy-2-methyl-2-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid
CID 175481483
2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid
CID 85313440
(2R)-1-[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]piperidine-2-carboxylic acid
CID 177306387
(2R)-4-cyclopropyl-1-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid
CID 171058573
tert-butyl N-[(2S)-1-hydroxy-6-methoxyhexan-2-yl]-N-methylcarbamate
CID 142151936
tert-butyl 4-[methoxy(methyl)amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
CID 88965705
tert-butyl N-(3-hydroxy-5-methylhexyl)-N-methylcarbamate
CID 91303071
methyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylate
CID 23062642

Frequently Asked Questions

What is the IUPAC name of [3-methoxypropyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino] cyclopropanecarboxylate?
The IUPAC name of [3-methoxypropyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino] cyclopropanecarboxylate (CID 175481335) is [3-methoxypropyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino] cyclopropanecarboxylate.
What is the SMILES notation for [3-methoxypropyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino] cyclopropanecarboxylate?
The canonical SMILES for [3-methoxypropyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino] cyclopropanecarboxylate is COCCCN(OC(=O)C1CC1)C(=O)[C@H](CC(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of [3-methoxypropyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino] cyclopropanecarboxylate?
The InChIKey is DZQIWFNGTKMPAQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H36N2O6/c1-14(2)13-16(21(6)19(25)27-20(3,4)5)17(23)22(11-8-12-26-7)28-18(24)15-9-10-15/h14-16H,8-13H2,1-7H3/t16-/m0/s1.
What are the key properties of [3-methoxypropyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino] cyclopropanecarboxylate?
[3-methoxypropyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino] cyclopropanecarboxylate has a molecular weight of 400.52 g/mol, XLogP of 3.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxypropyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino] cyclopropanecarboxylate is sourced from PubChem (CID 175481335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).