(3S)-N-[2-(2-aminoethoxy)ethyl]-3,7-bis[5-(dithiolan-3-yl)pentanoylamino]-4-oxoheptanamide

C27H48N4O5S4 — CID 161304844

IUPAC(3S)-N-[2-(2-aminoethoxy)ethyl]-3,7-bis[5-(dithiolan-3-yl)pentanoylamino]-4-oxoheptanamide
SMILESNCCOCCNC(=O)C[C@H](NC(=O)CCCCC1CCSS1)C(=O)CCCNC(=O)CCCCC1CCSS1
InChIInChI=1S/C27H48N4O5S4/c28-13-16-36-17-15-30-27(35)20-23(31-26(34)10-4-2-7-22-12-19-38-40-22)24(32)8-5-14-29-25(33)9-3-1-6-21-11-18-37-39-21/h21-23H,1-20,28H2,(H,29,33)(H,30,35)(H,31,34)/t21?,22?,23-/m0/s1
InChIKeyVICLUKFMPUYUQI-VNXZQDSDSA-N
MW636.97 g/mol
LogP3.85
Rot. Bonds23

About (3S)-N-[2-(2-aminoethoxy)ethyl]-3,7-bis[5-(dithiolan-3-yl)pentanoylamino]-4-oxoheptanamide

(3S)-N-[2-(2-aminoethoxy)ethyl]-3,7-bis[5-(dithiolan-3-yl)pentanoylamino]-4-oxoheptanamide (PubChem CID 161304844) has the molecular formula C27H48N4O5S4 and a molecular weight of 636.97 g/mol. Its IUPAC name is (3S)-N-[2-(2-aminoethoxy)ethyl]-3,7-bis[5-(dithiolan-3-yl)pentanoylamino]-4-oxoheptanamide.

Molecular Properties

Compound Name(3S)-N-[2-(2-aminoethoxy)ethyl]-3,7-bis[5-(dithiolan-3-yl)pentanoylamino]-4-oxoheptanamide
PubChem CID161304844
Molecular FormulaC27H48N4O5S4
Molecular Weight636.97 g/mol
Exact Mass636.25
IUPAC Name(3S)-N-[2-(2-aminoethoxy)ethyl]-3,7-bis[5-(dithiolan-3-yl)pentanoylamino]-4-oxoheptanamide
SMILESNCCOCCNC(=O)C[C@H](NC(=O)CCCCC1CCSS1)C(=O)CCCNC(=O)CCCCC1CCSS1
InChIInChI=1S/C27H48N4O5S4/c28-13-16-36-17-15-30-27(35)20-23(31-26(34)10-4-2-7-22-12-19-38-40-22)24(32)8-5-14-29-25(33)9-3-1-6-21-11-18-37-39-21/h21-23H,1-20,28H2,(H,29,33)(H,30,35)(H,31,34)/t21?,22?,23-/m0/s1
InChIKeyVICLUKFMPUYUQI-VNXZQDSDSA-N
XLogP3.85
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.97
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-aminoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide
CID 118421599
4-[2-[2-[[(3S)-7-[5-(dithiolan-3-yl)pentanoylamino]-4-oxo-3-[5-(thiolan-2-yl)pentanoylamino]heptanoyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid
CID 158525602
2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid
CID 154463574
5-[(3R)-dithiolan-3-yl]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 99737286
5-(dithiolan-3-yl)-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 91757887
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 77078205
2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 165344082
N-[2-(2-azidoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide
CID 138655599
5-[(3S)-dithiolan-3-yl]-N-(3-hydroxypropyl)pentanamide
CID 96544742
5-(dithiolan-3-yl)-N-[2-[(2-hydroxyacetyl)amino]ethyl]pentanamide
CID 87772162
2-[2-[[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]ethoxy]ethyl 7-(2-hydroxyethoxy)-4-oxoheptanoate
CID 160697150
2-[5-(dithiolan-3-yl)pentanoylamino]-3-methoxy-3-oxopropane-1-thiolate;iridium
CID 156715170

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(2-aminoethoxy)ethyl]-3,7-bis[5-(dithiolan-3-yl)pentanoylamino]-4-oxoheptanamide?
The IUPAC name of (3S)-N-[2-(2-aminoethoxy)ethyl]-3,7-bis[5-(dithiolan-3-yl)pentanoylamino]-4-oxoheptanamide (CID 161304844) is (3S)-N-[2-(2-aminoethoxy)ethyl]-3,7-bis[5-(dithiolan-3-yl)pentanoylamino]-4-oxoheptanamide.
What is the SMILES notation for (3S)-N-[2-(2-aminoethoxy)ethyl]-3,7-bis[5-(dithiolan-3-yl)pentanoylamino]-4-oxoheptanamide?
The canonical SMILES for (3S)-N-[2-(2-aminoethoxy)ethyl]-3,7-bis[5-(dithiolan-3-yl)pentanoylamino]-4-oxoheptanamide is NCCOCCNC(=O)C[C@H](NC(=O)CCCCC1CCSS1)C(=O)CCCNC(=O)CCCCC1CCSS1.
What is the InChIKey of (3S)-N-[2-(2-aminoethoxy)ethyl]-3,7-bis[5-(dithiolan-3-yl)pentanoylamino]-4-oxoheptanamide?
The InChIKey is VICLUKFMPUYUQI-VNXZQDSDSA-N. The full InChI is InChI=1S/C27H48N4O5S4/c28-13-16-36-17-15-30-27(35)20-23(31-26(34)10-4-2-7-22-12-19-38-40-22)24(32)8-5-14-29-25(33)9-3-1-6-21-11-18-37-39-21/h21-23H,1-20,28H2,(H,29,33)(H,30,35)(H,31,34)/t21?,22?,23-/m0/s1.
What are the key properties of (3S)-N-[2-(2-aminoethoxy)ethyl]-3,7-bis[5-(dithiolan-3-yl)pentanoylamino]-4-oxoheptanamide?
(3S)-N-[2-(2-aminoethoxy)ethyl]-3,7-bis[5-(dithiolan-3-yl)pentanoylamino]-4-oxoheptanamide has a molecular weight of 636.97 g/mol, XLogP of 3.85, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(2-aminoethoxy)ethyl]-3,7-bis[5-(dithiolan-3-yl)pentanoylamino]-4-oxoheptanamide is sourced from PubChem (CID 161304844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).