2-amino-1-[10-(2-amino-3-methylpentanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methylpentan-1-one

C20H40N4O4 — CID 3110904

IUPAC2-amino-1-[10-(2-amino-3-methylpentanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methylpentan-1-one
SMILESCCC(C)C(N)C(=O)N1CCOCCN(C(=O)C(N)C(C)CC)CCOCC1
InChIInChI=1S/C20H40N4O4/c1-5-15(3)17(21)19(25)23-7-11-27-13-9-24(10-14-28-12-8-23)20(26)18(22)16(4)6-2/h15-18H,5-14,21-22H2,1-4H3
InChIKeyYRFULMPNCFBNEW-UHFFFAOYSA-N
MW400.56 g/mol
LogP0.44
Rot. Bonds6

About 2-amino-1-[10-(2-amino-3-methylpentanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methylpentan-1-one

2-amino-1-[10-(2-amino-3-methylpentanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methylpentan-1-one (PubChem CID 3110904) has the molecular formula C20H40N4O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 2-amino-1-[10-(2-amino-3-methylpentanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methylpentan-1-one.

Molecular Properties

Compound Name2-amino-1-[10-(2-amino-3-methylpentanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methylpentan-1-one
PubChem CID3110904
Molecular FormulaC20H40N4O4
Molecular Weight400.56 g/mol
Exact Mass400.30
IUPAC Name2-amino-1-[10-(2-amino-3-methylpentanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methylpentan-1-one
SMILESCCC(C)C(N)C(=O)N1CCOCCN(C(=O)C(N)C(C)CC)CCOCC1
InChIInChI=1S/C20H40N4O4/c1-5-15(3)17(21)19(25)23-7-11-27-13-9-24(10-14-28-12-8-23)20(26)18(22)16(4)6-2/h15-18H,5-14,21-22H2,1-4H3
InChIKeyYRFULMPNCFBNEW-UHFFFAOYSA-N
XLogP0.44
TPSA111.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[10-(2-amino-3-methylpentanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methylpentan-1-one?
The IUPAC name of 2-amino-1-[10-(2-amino-3-methylpentanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methylpentan-1-one (CID 3110904) is 2-amino-1-[10-(2-amino-3-methylpentanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methylpentan-1-one.
What is the SMILES notation for 2-amino-1-[10-(2-amino-3-methylpentanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methylpentan-1-one?
The canonical SMILES for 2-amino-1-[10-(2-amino-3-methylpentanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methylpentan-1-one is CCC(C)C(N)C(=O)N1CCOCCN(C(=O)C(N)C(C)CC)CCOCC1.
What is the InChIKey of 2-amino-1-[10-(2-amino-3-methylpentanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methylpentan-1-one?
The InChIKey is YRFULMPNCFBNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O4/c1-5-15(3)17(21)19(25)23-7-11-27-13-9-24(10-14-28-12-8-23)20(26)18(22)16(4)6-2/h15-18H,5-14,21-22H2,1-4H3.
What are the key properties of 2-amino-1-[10-(2-amino-3-methylpentanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methylpentan-1-one?
2-amino-1-[10-(2-amino-3-methylpentanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methylpentan-1-one has a molecular weight of 400.56 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[10-(2-amino-3-methylpentanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methylpentan-1-one is sourced from PubChem (CID 3110904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).