(2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6,8-diethyl-5,10-dioxodecanoic acid

C23H41N3O7 — CID 22845153

IUPAC(2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6,8-diethyl-5,10-dioxodecanoic acid
SMILESCCCCOC(=O)[C@@H](C)NC(=O)CNC(=O)C[C@@H](CC)CC(CC)C(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C23H41N3O7/c1-5-8-11-33-23(32)15(4)26-21(29)14-25-20(28)13-16(6-2)12-17(7-3)19(27)10-9-18(24)22(30)31/h15-18H,5-14,24H2,1-4H3,(H,25,28)(H,26,29)(H,30,31)/t15-,16+,17?,18+/m1/s1
InChIKeyLACJYMMCRKVERK-BHGSFYIQSA-N
MW471.60 g/mol
LogP1.54
Rot. Bonds18

About (2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6,8-diethyl-5,10-dioxodecanoic acid

(2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6,8-diethyl-5,10-dioxodecanoic acid (PubChem CID 22845153) has the molecular formula C23H41N3O7 and a molecular weight of 471.60 g/mol. Its IUPAC name is (2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6,8-diethyl-5,10-dioxodecanoic acid.

Molecular Properties

Compound Name(2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6,8-diethyl-5,10-dioxodecanoic acid
PubChem CID22845153
Molecular FormulaC23H41N3O7
Molecular Weight471.60 g/mol
Exact Mass471.29
IUPAC Name(2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6,8-diethyl-5,10-dioxodecanoic acid
SMILESCCCCOC(=O)[C@@H](C)NC(=O)CNC(=O)C[C@@H](CC)CC(CC)C(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C23H41N3O7/c1-5-8-11-33-23(32)15(4)26-21(29)14-25-20(28)13-16(6-2)12-17(7-3)19(27)10-9-18(24)22(30)31/h15-18H,5-14,24H2,1-4H3,(H,25,28)(H,26,29)(H,30,31)/t15-,16+,17?,18+/m1/s1
InChIKeyLACJYMMCRKVERK-BHGSFYIQSA-N
XLogP1.54
TPSA164.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6,8-diethyl-5,10-dioxodecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6,8-diethyl-5,10-dioxodecanoic acid?
The IUPAC name of (2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6,8-diethyl-5,10-dioxodecanoic acid (CID 22845153) is (2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6,8-diethyl-5,10-dioxodecanoic acid.
What is the SMILES notation for (2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6,8-diethyl-5,10-dioxodecanoic acid?
The canonical SMILES for (2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6,8-diethyl-5,10-dioxodecanoic acid is CCCCOC(=O)[C@@H](C)NC(=O)CNC(=O)C[C@@H](CC)CC(CC)C(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6,8-diethyl-5,10-dioxodecanoic acid?
The InChIKey is LACJYMMCRKVERK-BHGSFYIQSA-N. The full InChI is InChI=1S/C23H41N3O7/c1-5-8-11-33-23(32)15(4)26-21(29)14-25-20(28)13-16(6-2)12-17(7-3)19(27)10-9-18(24)22(30)31/h15-18H,5-14,24H2,1-4H3,(H,25,28)(H,26,29)(H,30,31)/t15-,16+,17?,18+/m1/s1.
What are the key properties of (2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6,8-diethyl-5,10-dioxodecanoic acid?
(2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6,8-diethyl-5,10-dioxodecanoic acid has a molecular weight of 471.60 g/mol, XLogP of 1.54, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6,8-diethyl-5,10-dioxodecanoic acid is sourced from PubChem (CID 22845153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).