N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-3-(pyridin-2-yldisulfanyl)propanamide

C20H22N4O6S2 — CID 140672522

IUPACN-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-3-(pyridin-2-yldisulfanyl)propanamide
SMILESO=C(CCSSc1ccccn1)NCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](CO)O2)c1
InChIInChI=1S/C20H22N4O6S2/c25-13-16-15(26)11-20(30-16)23-12-14(10-19(23)24(28)29)4-3-8-21-17(27)6-9-31-32-18-5-1-2-7-22-18/h1-2,5,7,10,12,15-16,20,25-26H,6,8-9,11,13H2,(H,21,27)/t15-,16+,20+/m0/s1
InChIKeyZUKWKZWOIMLPLR-RZQQEMMASA-N
MW478.55 g/mol
LogP1.73
Rot. Bonds9

About N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-3-(pyridin-2-yldisulfanyl)propanamide

N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-3-(pyridin-2-yldisulfanyl)propanamide (PubChem CID 140672522) has the molecular formula C20H22N4O6S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-3-(pyridin-2-yldisulfanyl)propanamide.

Molecular Properties

Compound NameN-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-3-(pyridin-2-yldisulfanyl)propanamide
PubChem CID140672522
Molecular FormulaC20H22N4O6S2
Molecular Weight478.55 g/mol
Exact Mass478.10
IUPAC NameN-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-3-(pyridin-2-yldisulfanyl)propanamide
SMILESO=C(CCSSc1ccccn1)NCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](CO)O2)c1
InChIInChI=1S/C20H22N4O6S2/c25-13-16-15(26)11-20(30-16)23-12-14(10-19(23)24(28)29)4-3-8-21-17(27)6-9-31-32-18-5-1-2-7-22-18/h1-2,5,7,10,12,15-16,20,25-26H,6,8-9,11,13H2,(H,21,27)/t15-,16+,20+/m0/s1
InChIKeyZUKWKZWOIMLPLR-RZQQEMMASA-N
XLogP1.73
TPSA139.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-3-(pyridin-2-yldisulfanyl)propanamide?
The IUPAC name of N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-3-(pyridin-2-yldisulfanyl)propanamide (CID 140672522) is N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-3-(pyridin-2-yldisulfanyl)propanamide.
What is the SMILES notation for N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-3-(pyridin-2-yldisulfanyl)propanamide?
The canonical SMILES for N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-3-(pyridin-2-yldisulfanyl)propanamide is O=C(CCSSc1ccccn1)NCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](CO)O2)c1.
What is the InChIKey of N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-3-(pyridin-2-yldisulfanyl)propanamide?
The InChIKey is ZUKWKZWOIMLPLR-RZQQEMMASA-N. The full InChI is InChI=1S/C20H22N4O6S2/c25-13-16-15(26)11-20(30-16)23-12-14(10-19(23)24(28)29)4-3-8-21-17(27)6-9-31-32-18-5-1-2-7-22-18/h1-2,5,7,10,12,15-16,20,25-26H,6,8-9,11,13H2,(H,21,27)/t15-,16+,20+/m0/s1.
What are the key properties of N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-3-(pyridin-2-yldisulfanyl)propanamide?
N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-3-(pyridin-2-yldisulfanyl)propanamide has a molecular weight of 478.55 g/mol, XLogP of 1.73, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-3-(pyridin-2-yldisulfanyl)propanamide is sourced from PubChem (CID 140672522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).