(3S)-1-[[(3S)-4,4-dimethyl-2-oxo-1-[[(3S)-2-oxopentan-3-yl]amino]pentan-3-yl]amino]-6-methyl-3-(methylamino)heptan-2-one

C21H41N3O3 — CID 154977101

IUPAC(3S)-1-[[(3S)-4,4-dimethyl-2-oxo-1-[[(3S)-2-oxopentan-3-yl]amino]pentan-3-yl]amino]-6-methyl-3-(methylamino)heptan-2-one
SMILESCC[C@H](NCC(=O)[C@@H](NCC(=O)[C@H](CCC(C)C)NC)C(C)(C)C)C(C)=O
InChIInChI=1S/C21H41N3O3/c1-9-16(15(4)25)23-13-19(27)20(21(5,6)7)24-12-18(26)17(22-8)11-10-14(2)3/h14,16-17,20,22-24H,9-13H2,1-8H3/t16-,17-,20+/m0/s1
InChIKeyAQXUCCWVSALETG-ABSDTBQOSA-N
MW383.58 g/mol
LogP2.11
Rot. Bonds14

About (3S)-1-[[(3S)-4,4-dimethyl-2-oxo-1-[[(3S)-2-oxopentan-3-yl]amino]pentan-3-yl]amino]-6-methyl-3-(methylamino)heptan-2-one

(3S)-1-[[(3S)-4,4-dimethyl-2-oxo-1-[[(3S)-2-oxopentan-3-yl]amino]pentan-3-yl]amino]-6-methyl-3-(methylamino)heptan-2-one (PubChem CID 154977101) has the molecular formula C21H41N3O3 and a molecular weight of 383.58 g/mol. Its IUPAC name is (3S)-1-[[(3S)-4,4-dimethyl-2-oxo-1-[[(3S)-2-oxopentan-3-yl]amino]pentan-3-yl]amino]-6-methyl-3-(methylamino)heptan-2-one.

Molecular Properties

Compound Name(3S)-1-[[(3S)-4,4-dimethyl-2-oxo-1-[[(3S)-2-oxopentan-3-yl]amino]pentan-3-yl]amino]-6-methyl-3-(methylamino)heptan-2-one
PubChem CID154977101
Molecular FormulaC21H41N3O3
Molecular Weight383.58 g/mol
Exact Mass383.31
IUPAC Name(3S)-1-[[(3S)-4,4-dimethyl-2-oxo-1-[[(3S)-2-oxopentan-3-yl]amino]pentan-3-yl]amino]-6-methyl-3-(methylamino)heptan-2-one
SMILESCC[C@H](NCC(=O)[C@@H](NCC(=O)[C@H](CCC(C)C)NC)C(C)(C)C)C(C)=O
InChIInChI=1S/C21H41N3O3/c1-9-16(15(4)25)23-13-19(27)20(21(5,6)7)24-12-18(26)17(22-8)11-10-14(2)3/h14,16-17,20,22-24H,9-13H2,1-8H3/t16-,17-,20+/m0/s1
InChIKeyAQXUCCWVSALETG-ABSDTBQOSA-N
XLogP2.11
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[[(3S)-4,4-dimethyl-2-oxo-1-[[(3S)-2-oxopentan-3-yl]amino]pentan-3-yl]amino]-6-methyl-3-(methylamino)heptan-2-one with MolForge

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Related Compounds

3-(methylamino)-4-methylsulfanyl-1-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]butan-2-one
CID 161214194
3-(tert-butylamino)pentan-2-one
CID 123205051
N,2,6-trimethylhept-1-en-3-amine
CID 79190078
3-methyl-N-(2-oxopentan-3-yl)butanamide
CID 178112786
(3S)-5-hydroxy-3-(methylamino)pentan-2-one
CID 59960243
3-(2-oxopropylamino)hexane-2,5-dione
CID 139449466
N,2,5-trimethylhexanamide
CID 78065622
(3R)-6-amino-6-hydroxy-3-(methylamino)hexan-2-one
CID 167006096
3-(diethylaminomethylamino)-4,4-dimethylpentan-2-one
CID 89032849
3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentan-2-one
CID 123722508
3-(methylamino)-4-methylsulfanyl-1-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]butan-2-one;2-[[3-(methylamino)-4-methylsulfanyl-2-oxobutyl]amino]-3-methylsulfanyl-N-tritiopropanamide;nonane;octane
CID 161214192
2,5-bis(methylamino)hexanediamide
CID 66221520

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[(3S)-4,4-dimethyl-2-oxo-1-[[(3S)-2-oxopentan-3-yl]amino]pentan-3-yl]amino]-6-methyl-3-(methylamino)heptan-2-one?
The IUPAC name of (3S)-1-[[(3S)-4,4-dimethyl-2-oxo-1-[[(3S)-2-oxopentan-3-yl]amino]pentan-3-yl]amino]-6-methyl-3-(methylamino)heptan-2-one (CID 154977101) is (3S)-1-[[(3S)-4,4-dimethyl-2-oxo-1-[[(3S)-2-oxopentan-3-yl]amino]pentan-3-yl]amino]-6-methyl-3-(methylamino)heptan-2-one.
What is the SMILES notation for (3S)-1-[[(3S)-4,4-dimethyl-2-oxo-1-[[(3S)-2-oxopentan-3-yl]amino]pentan-3-yl]amino]-6-methyl-3-(methylamino)heptan-2-one?
The canonical SMILES for (3S)-1-[[(3S)-4,4-dimethyl-2-oxo-1-[[(3S)-2-oxopentan-3-yl]amino]pentan-3-yl]amino]-6-methyl-3-(methylamino)heptan-2-one is CC[C@H](NCC(=O)[C@@H](NCC(=O)[C@H](CCC(C)C)NC)C(C)(C)C)C(C)=O.
What is the InChIKey of (3S)-1-[[(3S)-4,4-dimethyl-2-oxo-1-[[(3S)-2-oxopentan-3-yl]amino]pentan-3-yl]amino]-6-methyl-3-(methylamino)heptan-2-one?
The InChIKey is AQXUCCWVSALETG-ABSDTBQOSA-N. The full InChI is InChI=1S/C21H41N3O3/c1-9-16(15(4)25)23-13-19(27)20(21(5,6)7)24-12-18(26)17(22-8)11-10-14(2)3/h14,16-17,20,22-24H,9-13H2,1-8H3/t16-,17-,20+/m0/s1.
What are the key properties of (3S)-1-[[(3S)-4,4-dimethyl-2-oxo-1-[[(3S)-2-oxopentan-3-yl]amino]pentan-3-yl]amino]-6-methyl-3-(methylamino)heptan-2-one?
(3S)-1-[[(3S)-4,4-dimethyl-2-oxo-1-[[(3S)-2-oxopentan-3-yl]amino]pentan-3-yl]amino]-6-methyl-3-(methylamino)heptan-2-one has a molecular weight of 383.58 g/mol, XLogP of 2.11, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[(3S)-4,4-dimethyl-2-oxo-1-[[(3S)-2-oxopentan-3-yl]amino]pentan-3-yl]amino]-6-methyl-3-(methylamino)heptan-2-one is sourced from PubChem (CID 154977101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).