N-[2-[2-[2-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[5-(4-ethylpiperazin-1-yl)-2-methyl-5-oxopentan-2-yl]sulfanylacetamide

C32H62N6O8S — CID 70660585

IUPACN-[2-[2-[2-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[5-(4-ethylpiperazin-1-yl)-2-methyl-5-oxopentan-2-yl]sulfanylacetamide
SMILESCCN1CCN(C(=O)CCC(C)(C)SCC(=O)NCCOCCOCCOCCOCCC(=O)NN[C@@H](CCCCN)C(C)=O)CC1
InChIInChI=1S/C32H62N6O8S/c1-5-37-14-16-38(17-15-37)31(42)9-11-32(3,4)47-26-30(41)34-13-19-44-21-23-46-25-24-45-22-20-43-18-10-29(40)36-35-28(27(2)39)8-6-7-12-33/h28,35H,5-26,33H2,1-4H3,(H,34,41)(H,36,40)/t28-/m0/s1
InChIKeyMIMBHPPRESOEJF-NDEPHWFRSA-N
MW690.95 g/mol
LogP0.72
Rot. Bonds29

About N-[2-[2-[2-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[5-(4-ethylpiperazin-1-yl)-2-methyl-5-oxopentan-2-yl]sulfanylacetamide

N-[2-[2-[2-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[5-(4-ethylpiperazin-1-yl)-2-methyl-5-oxopentan-2-yl]sulfanylacetamide (PubChem CID 70660585) has the molecular formula C32H62N6O8S and a molecular weight of 690.95 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[5-(4-ethylpiperazin-1-yl)-2-methyl-5-oxopentan-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[5-(4-ethylpiperazin-1-yl)-2-methyl-5-oxopentan-2-yl]sulfanylacetamide
PubChem CID70660585
Molecular FormulaC32H62N6O8S
Molecular Weight690.95 g/mol
Exact Mass690.43
IUPAC NameN-[2-[2-[2-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[5-(4-ethylpiperazin-1-yl)-2-methyl-5-oxopentan-2-yl]sulfanylacetamide
SMILESCCN1CCN(C(=O)CCC(C)(C)SCC(=O)NCCOCCOCCOCCOCCC(=O)NN[C@@H](CCCCN)C(C)=O)CC1
InChIInChI=1S/C32H62N6O8S/c1-5-37-14-16-38(17-15-37)31(42)9-11-32(3,4)47-26-30(41)34-13-19-44-21-23-46-25-24-45-22-20-43-18-10-29(40)36-35-28(27(2)39)8-6-7-12-33/h28,35H,5-26,33H2,1-4H3,(H,34,41)(H,36,40)/t28-/m0/s1
InChIKeyMIMBHPPRESOEJF-NDEPHWFRSA-N
XLogP0.72
TPSA173.79 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.95
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[5-(4-ethylpiperazin-1-yl)-2-methyl-5-oxopentan-2-yl]sulfanylacetamide with MolForge

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Related Compounds

2-[7-(carboxymethyl)-4-ethyl-10-[2-[2-[2-[2-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 176567848
3-[2-[2-[2-[2-[[2-[5-[4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 67032312
(2S)-6-amino-2-[3-[2-[2-[2-[2-(pentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 87756856
3-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]-N-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]propanamide
CID 164936202
3-[2-(3,3-dimethylbutoxy)ethoxy]-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide
CID 171600339
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-(methylamino)-5-oxohexanamide
CID 178161930
3-aminopropyl 3-[3-[2-[2-[2-(ethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoylamino]propanoate
CID 175882329
2-acetamido-6-amino-N-[2-[2-[2-[3-[2-[2-[2-[3-[[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]hexanamide;ethane
CID 168924871
N-[5-(methylamino)-6-oxoheptyl]-3-(2-propoxyethoxy)propanamide
CID 153475321
4-methyl-N-[3-[4-[3-[2-(2-methylpropanoylamino)ethoxy]propanoyl]piperazin-1-yl]propyl]pentanamide
CID 168721590
N-[2-[2-[2-[2-[3-[4-[(E)-5-methyl-4-oxohex-2-enyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 126625211
(2S)-2,6-diamino-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide
CID 86675712

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[5-(4-ethylpiperazin-1-yl)-2-methyl-5-oxopentan-2-yl]sulfanylacetamide?
The IUPAC name of N-[2-[2-[2-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[5-(4-ethylpiperazin-1-yl)-2-methyl-5-oxopentan-2-yl]sulfanylacetamide (CID 70660585) is N-[2-[2-[2-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[5-(4-ethylpiperazin-1-yl)-2-methyl-5-oxopentan-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-[2-[2-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[5-(4-ethylpiperazin-1-yl)-2-methyl-5-oxopentan-2-yl]sulfanylacetamide?
The canonical SMILES for N-[2-[2-[2-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[5-(4-ethylpiperazin-1-yl)-2-methyl-5-oxopentan-2-yl]sulfanylacetamide is CCN1CCN(C(=O)CCC(C)(C)SCC(=O)NCCOCCOCCOCCOCCC(=O)NN[C@@H](CCCCN)C(C)=O)CC1.
What is the InChIKey of N-[2-[2-[2-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[5-(4-ethylpiperazin-1-yl)-2-methyl-5-oxopentan-2-yl]sulfanylacetamide?
The InChIKey is MIMBHPPRESOEJF-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H62N6O8S/c1-5-37-14-16-38(17-15-37)31(42)9-11-32(3,4)47-26-30(41)34-13-19-44-21-23-46-25-24-45-22-20-43-18-10-29(40)36-35-28(27(2)39)8-6-7-12-33/h28,35H,5-26,33H2,1-4H3,(H,34,41)(H,36,40)/t28-/m0/s1.
What are the key properties of N-[2-[2-[2-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[5-(4-ethylpiperazin-1-yl)-2-methyl-5-oxopentan-2-yl]sulfanylacetamide?
N-[2-[2-[2-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[5-(4-ethylpiperazin-1-yl)-2-methyl-5-oxopentan-2-yl]sulfanylacetamide has a molecular weight of 690.95 g/mol, XLogP of 0.72, 29 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[5-(4-ethylpiperazin-1-yl)-2-methyl-5-oxopentan-2-yl]sulfanylacetamide is sourced from PubChem (CID 70660585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).