(2S)-N-[2-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethoxy]ethyl]-4-methyl-2-(methylamino)pentanamide

C21H42N6O5 — CID 58601893

IUPAC(2S)-N-[2-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethoxy]ethyl]-4-methyl-2-(methylamino)pentanamide
SMILESCN[C@@H](CC(C)C)C(=O)NCCOCCNC(=O)CN(CCNC(C)=O)CCNC(C)=O
InChIInChI=1S/C21H42N6O5/c1-16(2)14-19(22-5)21(31)26-9-13-32-12-8-25-20(30)15-27(10-6-23-17(3)28)11-7-24-18(4)29/h16,19,22H,6-15H2,1-5H3,(H,23,28)(H,24,29)(H,25,30)(H,26,31)/t19-/m0/s1
InChIKeyHGYPENADEUSWOA-IBGZPJMESA-N
MW458.60 g/mol
LogP-1.56
Rot. Bonds18

About (2S)-N-[2-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethoxy]ethyl]-4-methyl-2-(methylamino)pentanamide

(2S)-N-[2-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethoxy]ethyl]-4-methyl-2-(methylamino)pentanamide (PubChem CID 58601893) has the molecular formula C21H42N6O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is (2S)-N-[2-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethoxy]ethyl]-4-methyl-2-(methylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[2-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethoxy]ethyl]-4-methyl-2-(methylamino)pentanamide
PubChem CID58601893
Molecular FormulaC21H42N6O5
Molecular Weight458.60 g/mol
Exact Mass458.32
IUPAC Name(2S)-N-[2-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethoxy]ethyl]-4-methyl-2-(methylamino)pentanamide
SMILESCN[C@@H](CC(C)C)C(=O)NCCOCCNC(=O)CN(CCNC(C)=O)CCNC(C)=O
InChIInChI=1S/C21H42N6O5/c1-16(2)14-19(22-5)21(31)26-9-13-32-12-8-25-20(30)15-27(10-6-23-17(3)28)11-7-24-18(4)29/h16,19,22H,6-15H2,1-5H3,(H,23,28)(H,24,29)(H,25,30)(H,26,31)/t19-/m0/s1
InChIKeyHGYPENADEUSWOA-IBGZPJMESA-N
XLogP-1.56
TPSA140.90 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 5-1.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(2-acetamidoethyl)amino]-N-(2-propoxyethyl)acetamide
CID 59098642
2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 22943944
(2S)-4-methyl-2-(methylamino)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]pentanamide
CID 146517704
N-[2-(4-methylpentoxy)ethyl]acetamide
CID 138727622
N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]acetamide
CID 153390509
N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]acetamide
CID 18674787
N-[2-(2-acetamidoethoxy)ethyl]-2-propan-2-yloxyacetamide
CID 142616646
N-[2-(2-acetamidoethoxy)ethyl]-3-oxobutanamide
CID 91082226
N-ethyl-4-methyl-2-(methylamino)pentanamide
CID 155260519
ethane;N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]acetamide
CID 153390665
3-[2-acetamidoethyl-[2-(methylamino)-2-oxoethyl]amino]propanoic acid
CID 82330021
N-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethyl]-2-propan-2-yloxyacetamide
CID 142616578

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethoxy]ethyl]-4-methyl-2-(methylamino)pentanamide?
The IUPAC name of (2S)-N-[2-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethoxy]ethyl]-4-methyl-2-(methylamino)pentanamide (CID 58601893) is (2S)-N-[2-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethoxy]ethyl]-4-methyl-2-(methylamino)pentanamide.
What is the SMILES notation for (2S)-N-[2-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethoxy]ethyl]-4-methyl-2-(methylamino)pentanamide?
The canonical SMILES for (2S)-N-[2-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethoxy]ethyl]-4-methyl-2-(methylamino)pentanamide is CN[C@@H](CC(C)C)C(=O)NCCOCCNC(=O)CN(CCNC(C)=O)CCNC(C)=O.
What is the InChIKey of (2S)-N-[2-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethoxy]ethyl]-4-methyl-2-(methylamino)pentanamide?
The InChIKey is HGYPENADEUSWOA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H42N6O5/c1-16(2)14-19(22-5)21(31)26-9-13-32-12-8-25-20(30)15-27(10-6-23-17(3)28)11-7-24-18(4)29/h16,19,22H,6-15H2,1-5H3,(H,23,28)(H,24,29)(H,25,30)(H,26,31)/t19-/m0/s1.
What are the key properties of (2S)-N-[2-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethoxy]ethyl]-4-methyl-2-(methylamino)pentanamide?
(2S)-N-[2-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethoxy]ethyl]-4-methyl-2-(methylamino)pentanamide has a molecular weight of 458.60 g/mol, XLogP of -1.56, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethoxy]ethyl]-4-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 58601893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).