tert-butyl N-[2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-morpholin-4-yl-3-oxopropoxy]carbamate

C19H37N5O6 — CID 59641593

IUPACtert-butyl N-[2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-morpholin-4-yl-3-oxopropoxy]carbamate
SMILESCNC(CCCCN)C(=O)NC(CONC(=O)OC(C)(C)C)C(=O)N1CCOCC1
InChIInChI=1S/C19H37N5O6/c1-19(2,3)30-18(27)23-29-13-15(17(26)24-9-11-28-12-10-24)22-16(25)14(21-4)7-5-6-8-20/h14-15,21H,5-13,20H2,1-4H3,(H,22,25)(H,23,27)
InChIKeyGKBQLBJFVQDQGC-UHFFFAOYSA-N
MW431.53 g/mol
LogP-0.50
Rot. Bonds11

About tert-butyl N-[2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-morpholin-4-yl-3-oxopropoxy]carbamate

tert-butyl N-[2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-morpholin-4-yl-3-oxopropoxy]carbamate (PubChem CID 59641593) has the molecular formula C19H37N5O6 and a molecular weight of 431.53 g/mol. Its IUPAC name is tert-butyl N-[2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-morpholin-4-yl-3-oxopropoxy]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-morpholin-4-yl-3-oxopropoxy]carbamate
PubChem CID59641593
Molecular FormulaC19H37N5O6
Molecular Weight431.53 g/mol
Exact Mass431.27
IUPAC Nametert-butyl N-[2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-morpholin-4-yl-3-oxopropoxy]carbamate
SMILESCNC(CCCCN)C(=O)NC(CONC(=O)OC(C)(C)C)C(=O)N1CCOCC1
InChIInChI=1S/C19H37N5O6/c1-19(2,3)30-18(27)23-29-13-15(17(26)24-9-11-28-12-10-24)22-16(25)14(21-4)7-5-6-8-20/h14-15,21H,5-13,20H2,1-4H3,(H,22,25)(H,23,27)
InChIKeyGKBQLBJFVQDQGC-UHFFFAOYSA-N
XLogP-0.50
TPSA144.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-morpholin-4-yl-3-oxopropoxy]carbamate?
The IUPAC name of tert-butyl N-[2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-morpholin-4-yl-3-oxopropoxy]carbamate (CID 59641593) is tert-butyl N-[2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-morpholin-4-yl-3-oxopropoxy]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-morpholin-4-yl-3-oxopropoxy]carbamate?
The canonical SMILES for tert-butyl N-[2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-morpholin-4-yl-3-oxopropoxy]carbamate is CNC(CCCCN)C(=O)NC(CONC(=O)OC(C)(C)C)C(=O)N1CCOCC1.
What is the InChIKey of tert-butyl N-[2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-morpholin-4-yl-3-oxopropoxy]carbamate?
The InChIKey is GKBQLBJFVQDQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O6/c1-19(2,3)30-18(27)23-29-13-15(17(26)24-9-11-28-12-10-24)22-16(25)14(21-4)7-5-6-8-20/h14-15,21H,5-13,20H2,1-4H3,(H,22,25)(H,23,27).
What are the key properties of tert-butyl N-[2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-morpholin-4-yl-3-oxopropoxy]carbamate?
tert-butyl N-[2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-morpholin-4-yl-3-oxopropoxy]carbamate has a molecular weight of 431.53 g/mol, XLogP of -0.50, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-morpholin-4-yl-3-oxopropoxy]carbamate is sourced from PubChem (CID 59641593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).