(2R)-2-[4,7-bis[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]-N-methylpropanamide

C18H36N6O3 — CID 177439425

IUPAC(2R)-2-[4,7-bis[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N1CCN([C@H](C)C(=O)NC)CCN([C@H](C)C(=O)NC)CC1
InChIInChI=1S/C18H36N6O3/c1-13(16(25)19-4)22-7-9-23(14(2)17(26)20-5)11-12-24(10-8-22)15(3)18(27)21-6/h13-15H,7-12H2,1-6H3,(H,19,25)(H,20,26)(H,21,27)/t13-,14-,15-/m1/s1
InChIKeyMJZMJPFLRCSQCB-RBSFLKMASA-N
MW384.53 g/mol
LogP-1.69
Rot. Bonds6

About (2R)-2-[4,7-bis[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]-N-methylpropanamide

(2R)-2-[4,7-bis[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]-N-methylpropanamide (PubChem CID 177439425) has the molecular formula C18H36N6O3 and a molecular weight of 384.53 g/mol. Its IUPAC name is (2R)-2-[4,7-bis[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[4,7-bis[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]-N-methylpropanamide
PubChem CID177439425
Molecular FormulaC18H36N6O3
Molecular Weight384.53 g/mol
Exact Mass384.28
IUPAC Name(2R)-2-[4,7-bis[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N1CCN([C@H](C)C(=O)NC)CCN([C@H](C)C(=O)NC)CC1
InChIInChI=1S/C18H36N6O3/c1-13(16(25)19-4)22-7-9-23(14(2)17(26)20-5)11-12-24(10-8-22)15(3)18(27)21-6/h13-15H,7-12H2,1-6H3,(H,19,25)(H,20,26)(H,21,27)/t13-,14-,15-/m1/s1
InChIKeyMJZMJPFLRCSQCB-RBSFLKMASA-N
XLogP-1.69
TPSA97.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 5-1.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-methylpropanamide
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2-[4-(1-cyanoethyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide
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2-(3-ethylpyrrolidin-1-yl)-N-methylpropanamide
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2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-methylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4,7-bis[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]-N-methylpropanamide?
The IUPAC name of (2R)-2-[4,7-bis[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]-N-methylpropanamide (CID 177439425) is (2R)-2-[4,7-bis[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[4,7-bis[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[4,7-bis[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]-N-methylpropanamide is CNC(=O)[C@@H](C)N1CCN([C@H](C)C(=O)NC)CCN([C@H](C)C(=O)NC)CC1.
What is the InChIKey of (2R)-2-[4,7-bis[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]-N-methylpropanamide?
The InChIKey is MJZMJPFLRCSQCB-RBSFLKMASA-N. The full InChI is InChI=1S/C18H36N6O3/c1-13(16(25)19-4)22-7-9-23(14(2)17(26)20-5)11-12-24(10-8-22)15(3)18(27)21-6/h13-15H,7-12H2,1-6H3,(H,19,25)(H,20,26)(H,21,27)/t13-,14-,15-/m1/s1.
What are the key properties of (2R)-2-[4,7-bis[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]-N-methylpropanamide?
(2R)-2-[4,7-bis[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]-N-methylpropanamide has a molecular weight of 384.53 g/mol, XLogP of -1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4,7-bis[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]-N-methylpropanamide is sourced from PubChem (CID 177439425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).