[2-[4-[4-[(Z)-2-[[(4S)-4-acetamido-5-(methylamino)-5-oxopentanoyl]amino]ethylideneamino]oxybutylamino]-4-oxobutoxy]-3-acetyloxypropyl] acetate

C25H43N5O10 — CID 91485103

IUPAC[2-[4-[4-[(Z)-2-[[(4S)-4-acetamido-5-(methylamino)-5-oxopentanoyl]amino]ethylideneamino]oxybutylamino]-4-oxobutoxy]-3-acetyloxypropyl] acetate
SMILESCNC(=O)[C@H](CCC(=O)NC/C=N\OCCCCNC(=O)CCCOC(COC(C)=O)COC(C)=O)NC(C)=O
InChIInChI=1S/C25H43N5O10/c1-18(31)30-22(25(36)26-4)9-10-24(35)28-12-13-29-40-15-6-5-11-27-23(34)8-7-14-37-21(16-38-19(2)32)17-39-20(3)33/h13,21-22H,5-12,14-17H2,1-4H3,(H,26,36)(H,27,34)(H,28,35)(H,30,31)/b29-13-/t22-/m0/s1
InChIKeyAFKDVUNEQUXFDC-DHCNTSDESA-N
MW573.64 g/mol
LogP-0.68
Rot. Bonds22

About [2-[4-[4-[(Z)-2-[[(4S)-4-acetamido-5-(methylamino)-5-oxopentanoyl]amino]ethylideneamino]oxybutylamino]-4-oxobutoxy]-3-acetyloxypropyl] acetate

[2-[4-[4-[(Z)-2-[[(4S)-4-acetamido-5-(methylamino)-5-oxopentanoyl]amino]ethylideneamino]oxybutylamino]-4-oxobutoxy]-3-acetyloxypropyl] acetate (PubChem CID 91485103) has the molecular formula C25H43N5O10 and a molecular weight of 573.64 g/mol. Its IUPAC name is [2-[4-[4-[(Z)-2-[[(4S)-4-acetamido-5-(methylamino)-5-oxopentanoyl]amino]ethylideneamino]oxybutylamino]-4-oxobutoxy]-3-acetyloxypropyl] acetate.

Molecular Properties

Compound Name[2-[4-[4-[(Z)-2-[[(4S)-4-acetamido-5-(methylamino)-5-oxopentanoyl]amino]ethylideneamino]oxybutylamino]-4-oxobutoxy]-3-acetyloxypropyl] acetate
PubChem CID91485103
Molecular FormulaC25H43N5O10
Molecular Weight573.64 g/mol
Exact Mass573.30
IUPAC Name[2-[4-[4-[(Z)-2-[[(4S)-4-acetamido-5-(methylamino)-5-oxopentanoyl]amino]ethylideneamino]oxybutylamino]-4-oxobutoxy]-3-acetyloxypropyl] acetate
SMILESCNC(=O)[C@H](CCC(=O)NC/C=N\OCCCCNC(=O)CCCOC(COC(C)=O)COC(C)=O)NC(C)=O
InChIInChI=1S/C25H43N5O10/c1-18(31)30-22(25(36)26-4)9-10-24(35)28-12-13-29-40-15-6-5-11-27-23(34)8-7-14-37-21(16-38-19(2)32)17-39-20(3)33/h13,21-22H,5-12,14-17H2,1-4H3,(H,26,36)(H,27,34)(H,28,35)(H,30,31)/b29-13-/t22-/m0/s1
InChIKeyAFKDVUNEQUXFDC-DHCNTSDESA-N
XLogP-0.68
TPSA199.82 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.64
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[4-[4-[(Z)-2-[[(4S)-4-acetamido-5-(methylamino)-5-oxopentanoyl]amino]ethylideneamino]oxybutylamino]-4-oxobutoxy]-3-acetyloxypropyl] acetate with MolForge

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Related Compounds

(2S)-2-acetamido-N-methyl-N'-[(2Z)-2-[4-(pentanoylamino)butoxyimino]ethyl]pentanediamide
CID 91134427
[3-acetyloxy-2-[4-(2-butoxyethylamino)-4-oxobutoxy]propyl] acetate
CID 59435480
2-[1,3-bis(1,3-dimethoxypropan-2-yloxy)propan-2-yloxy]-N-[4-[(Z)-2-(prop-1-en-2-ylamino)ethylideneamino]oxybutyl]acetamide
CID 59687886
methyl 4-[[(5S)-5-acetamido-6-(methylamino)-6-oxohexyl]amino]-4-oxobutanoate
CID 161373398
N'-(7-amino-2-oxoheptan-3-yl)-N-[2-[3-[2-[[4-[(7-amino-2-oxoheptan-3-yl)amino]-4-oxobutanoyl]amino]ethylideneamino]oxypropoxyimino]ethyl]butanediamide
CID 123564763
[(2R)-2,3-dioctadecoxypropyl] N-[6-(3-methylbutylamino)-6-oxohexyl]carbamate
CID 90248241
4-ethoxy-N-[4-[(E)-[2-(methylamino)-2-oxoethylidene]amino]oxybutyl]butanamide
CID 59766537
[3-(methylcarbamoyloxy)-2-[4-oxo-4-[2-[2-[2-[2-(4-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butoxy]propyl] N-methylcarbamate
CID 162133133
2-acetamido-6-(carbamoylamino)-N-methylhexanamide
CID 177168522
bis(N-[[(E)-2-acetamidoethylideneamino]oxymethyl]-3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]propanamide);bis(N-[(2Z)-2-[4-(2-methylbutoxy)butoxyimino]ethyl]acetamide);tris(N-[(2E)-2-(2-methylbutoxymethoxyimino)ethyl]acetamide)
CID 172975295
[2-[4-[4-[(E)-1-[4-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]ethylideneamino]oxybutylamino]-4-oxobutoxy]-3-(2-methoxyethylcarbamoyloxy)propyl] N-(2-methoxyethyl)carbamate
CID 91333292
2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid
CID 123241911

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[(Z)-2-[[(4S)-4-acetamido-5-(methylamino)-5-oxopentanoyl]amino]ethylideneamino]oxybutylamino]-4-oxobutoxy]-3-acetyloxypropyl] acetate?
The IUPAC name of [2-[4-[4-[(Z)-2-[[(4S)-4-acetamido-5-(methylamino)-5-oxopentanoyl]amino]ethylideneamino]oxybutylamino]-4-oxobutoxy]-3-acetyloxypropyl] acetate (CID 91485103) is [2-[4-[4-[(Z)-2-[[(4S)-4-acetamido-5-(methylamino)-5-oxopentanoyl]amino]ethylideneamino]oxybutylamino]-4-oxobutoxy]-3-acetyloxypropyl] acetate.
What is the SMILES notation for [2-[4-[4-[(Z)-2-[[(4S)-4-acetamido-5-(methylamino)-5-oxopentanoyl]amino]ethylideneamino]oxybutylamino]-4-oxobutoxy]-3-acetyloxypropyl] acetate?
The canonical SMILES for [2-[4-[4-[(Z)-2-[[(4S)-4-acetamido-5-(methylamino)-5-oxopentanoyl]amino]ethylideneamino]oxybutylamino]-4-oxobutoxy]-3-acetyloxypropyl] acetate is CNC(=O)[C@H](CCC(=O)NC/C=N\OCCCCNC(=O)CCCOC(COC(C)=O)COC(C)=O)NC(C)=O.
What is the InChIKey of [2-[4-[4-[(Z)-2-[[(4S)-4-acetamido-5-(methylamino)-5-oxopentanoyl]amino]ethylideneamino]oxybutylamino]-4-oxobutoxy]-3-acetyloxypropyl] acetate?
The InChIKey is AFKDVUNEQUXFDC-DHCNTSDESA-N. The full InChI is InChI=1S/C25H43N5O10/c1-18(31)30-22(25(36)26-4)9-10-24(35)28-12-13-29-40-15-6-5-11-27-23(34)8-7-14-37-21(16-38-19(2)32)17-39-20(3)33/h13,21-22H,5-12,14-17H2,1-4H3,(H,26,36)(H,27,34)(H,28,35)(H,30,31)/b29-13-/t22-/m0/s1.
What are the key properties of [2-[4-[4-[(Z)-2-[[(4S)-4-acetamido-5-(methylamino)-5-oxopentanoyl]amino]ethylideneamino]oxybutylamino]-4-oxobutoxy]-3-acetyloxypropyl] acetate?
[2-[4-[4-[(Z)-2-[[(4S)-4-acetamido-5-(methylamino)-5-oxopentanoyl]amino]ethylideneamino]oxybutylamino]-4-oxobutoxy]-3-acetyloxypropyl] acetate has a molecular weight of 573.64 g/mol, XLogP of -0.68, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-[(Z)-2-[[(4S)-4-acetamido-5-(methylamino)-5-oxopentanoyl]amino]ethylideneamino]oxybutylamino]-4-oxobutoxy]-3-acetyloxypropyl] acetate is sourced from PubChem (CID 91485103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).