(2S)-N-[(4S)-9-amino-2-methyl-3,9-dioxononan-4-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide

C26H41N3O6 — CID 162139433

IUPAC(2S)-N-[(4S)-9-amino-2-methyl-3,9-dioxononan-4-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide
SMILESCC(C)C(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C26H41N3O6/c1-17(2)20(16-19(30)10-6-5-9-15-29-23(32)13-14-24(29)33)26(35)28-21(25(34)18(3)4)11-7-8-12-22(27)31/h13-14,17-18,20-21H,5-12,15-16H2,1-4H3,(H2,27,31)(H,28,35)/t20-,21-/m0/s1
InChIKeyZJSPELKEAFBYMW-SFTDATJTSA-N
MW491.63 g/mol
LogP2.46
Rot. Bonds18

About (2S)-N-[(4S)-9-amino-2-methyl-3,9-dioxononan-4-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide

(2S)-N-[(4S)-9-amino-2-methyl-3,9-dioxononan-4-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide (PubChem CID 162139433) has the molecular formula C26H41N3O6 and a molecular weight of 491.63 g/mol. Its IUPAC name is (2S)-N-[(4S)-9-amino-2-methyl-3,9-dioxononan-4-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide.

Molecular Properties

Compound Name(2S)-N-[(4S)-9-amino-2-methyl-3,9-dioxononan-4-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide
PubChem CID162139433
Molecular FormulaC26H41N3O6
Molecular Weight491.63 g/mol
Exact Mass491.30
IUPAC Name(2S)-N-[(4S)-9-amino-2-methyl-3,9-dioxononan-4-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide
SMILESCC(C)C(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C26H41N3O6/c1-17(2)20(16-19(30)10-6-5-9-15-29-23(32)13-14-24(29)33)26(35)28-21(25(34)18(3)4)11-7-8-12-22(27)31/h13-14,17-18,20-21H,5-12,15-16H2,1-4H3,(H2,27,31)(H,28,35)/t20-,21-/m0/s1
InChIKeyZJSPELKEAFBYMW-SFTDATJTSA-N
XLogP2.46
TPSA143.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-3-sulfanylpropanoic acid
CID 167653549
4-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
CID 146181329
(2S)-5-(carbamoylamino)-2-[[(2S)-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoic acid
CID 153023207
10-(2,5-dioxopyrrol-1-yl)decanamide
CID 134211555
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide
CID 155702299
6-(2,5-dioxopyrrol-1-yl)-2-methylhexanamide
CID 68727226
N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
CID 142599415
(2S)-1-[[(2S)-1-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid
CID 129177854
N-[(2S)-1-[[(4S)-1,1-dihydroxy-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 138576889
6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanamide
CID 122490998
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate
CID 158690789
N-[1-[(8-amino-2,2-dimethyl-3-oxooctan-4-yl)amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 155014287

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S)-9-amino-2-methyl-3,9-dioxononan-4-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide?
The IUPAC name of (2S)-N-[(4S)-9-amino-2-methyl-3,9-dioxononan-4-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide (CID 162139433) is (2S)-N-[(4S)-9-amino-2-methyl-3,9-dioxononan-4-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide.
What is the SMILES notation for (2S)-N-[(4S)-9-amino-2-methyl-3,9-dioxononan-4-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide?
The canonical SMILES for (2S)-N-[(4S)-9-amino-2-methyl-3,9-dioxononan-4-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide is CC(C)C(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of (2S)-N-[(4S)-9-amino-2-methyl-3,9-dioxononan-4-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide?
The InChIKey is ZJSPELKEAFBYMW-SFTDATJTSA-N. The full InChI is InChI=1S/C26H41N3O6/c1-17(2)20(16-19(30)10-6-5-9-15-29-23(32)13-14-24(29)33)26(35)28-21(25(34)18(3)4)11-7-8-12-22(27)31/h13-14,17-18,20-21H,5-12,15-16H2,1-4H3,(H2,27,31)(H,28,35)/t20-,21-/m0/s1.
What are the key properties of (2S)-N-[(4S)-9-amino-2-methyl-3,9-dioxononan-4-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide?
(2S)-N-[(4S)-9-amino-2-methyl-3,9-dioxononan-4-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide has a molecular weight of 491.63 g/mol, XLogP of 2.46, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4S)-9-amino-2-methyl-3,9-dioxononan-4-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide is sourced from PubChem (CID 162139433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).