(2S,5R,8S,17S)-2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-(methylamino)-3,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide

C19H36N6O6 — CID 144813792

IUPAC(2S,5R,8S,17S)-2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-(methylamino)-3,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide
SMILESCN[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC[C@H](CO)NC(=O)[C@H](C(C)O)NC1=O
InChIInChI=1S/C19H36N6O6/c1-11(27)16-19(31)24-12(10-26)9-23-13(17(20)29)5-3-4-8-22-15(28)7-6-14(21-2)18(30)25-16/h11-14,16,21,23,26-27H,3-10H2,1-2H3,(H2,20,29)(H,22,28)(H,24,31)(H,25,30)/t11?,12-,13+,14+,16+/m1/s1
InChIKeyRMCJZXJFPCJSBP-RRXJLFOKSA-N
MW444.53 g/mol
LogP-3.56
Rot. Bonds4

About (2S,5R,8S,17S)-2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-(methylamino)-3,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide

(2S,5R,8S,17S)-2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-(methylamino)-3,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide (PubChem CID 144813792) has the molecular formula C19H36N6O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is (2S,5R,8S,17S)-2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-(methylamino)-3,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide.

Molecular Properties

Compound Name(2S,5R,8S,17S)-2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-(methylamino)-3,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide
PubChem CID144813792
Molecular FormulaC19H36N6O6
Molecular Weight444.53 g/mol
Exact Mass444.27
IUPAC Name(2S,5R,8S,17S)-2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-(methylamino)-3,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide
SMILESCN[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC[C@H](CO)NC(=O)[C@H](C(C)O)NC1=O
InChIInChI=1S/C19H36N6O6/c1-11(27)16-19(31)24-12(10-26)9-23-13(17(20)29)5-3-4-8-22-15(28)7-6-14(21-2)18(30)25-16/h11-14,16,21,23,26-27H,3-10H2,1-2H3,(H2,20,29)(H,22,28)(H,24,31)(H,25,30)/t11?,12-,13+,14+,16+/m1/s1
InChIKeyRMCJZXJFPCJSBP-RRXJLFOKSA-N
XLogP-3.56
TPSA194.91 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 5-3.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (2S,5R,8S,17S)-2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-(methylamino)-3,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,8S,17S)-2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-(methylamino)-3,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide?
The IUPAC name of (2S,5R,8S,17S)-2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-(methylamino)-3,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide (CID 144813792) is (2S,5R,8S,17S)-2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-(methylamino)-3,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide.
What is the SMILES notation for (2S,5R,8S,17S)-2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-(methylamino)-3,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide?
The canonical SMILES for (2S,5R,8S,17S)-2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-(methylamino)-3,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide is CN[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC[C@H](CO)NC(=O)[C@H](C(C)O)NC1=O.
What is the InChIKey of (2S,5R,8S,17S)-2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-(methylamino)-3,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide?
The InChIKey is RMCJZXJFPCJSBP-RRXJLFOKSA-N. The full InChI is InChI=1S/C19H36N6O6/c1-11(27)16-19(31)24-12(10-26)9-23-13(17(20)29)5-3-4-8-22-15(28)7-6-14(21-2)18(30)25-16/h11-14,16,21,23,26-27H,3-10H2,1-2H3,(H2,20,29)(H,22,28)(H,24,31)(H,25,30)/t11?,12-,13+,14+,16+/m1/s1.
What are the key properties of (2S,5R,8S,17S)-2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-(methylamino)-3,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide?
(2S,5R,8S,17S)-2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-(methylamino)-3,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide has a molecular weight of 444.53 g/mol, XLogP of -3.56, 4 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,8S,17S)-2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-(methylamino)-3,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide is sourced from PubChem (CID 144813792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).