N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetamide

C26H34N4O11S2 — CID 71746801

IUPACN-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetamide
SMILESO=C(CSCCOCCSCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H34N4O11S2/c31-13-21(25(35)17-1-5-19(6-2-17)29(37)38)27-23(33)15-42-11-9-41-10-12-43-16-24(34)28-22(14-32)26(36)18-3-7-20(8-4-18)30(39)40/h1-8,21-22,25-26,31-32,35-36H,9-16H2,(H,27,33)(H,28,34)/t21-,22-,25-,26-/m1/s1
InChIKeyUWRAZWKNSJBQQJ-SAZLYLDSSA-N
MW642.71 g/mol
LogP0.71
Rot. Bonds20

About N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetamide

N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetamide (PubChem CID 71746801) has the molecular formula C26H34N4O11S2 and a molecular weight of 642.71 g/mol. Its IUPAC name is N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetamide
PubChem CID71746801
Molecular FormulaC26H34N4O11S2
Molecular Weight642.71 g/mol
Exact Mass642.17
IUPAC NameN-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetamide
SMILESO=C(CSCCOCCSCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H34N4O11S2/c31-13-21(25(35)17-1-5-19(6-2-17)29(37)38)27-23(33)15-42-11-9-41-10-12-43-16-24(34)28-22(14-32)26(36)18-3-7-20(8-4-18)30(39)40/h1-8,21-22,25-26,31-32,35-36H,9-16H2,(H,27,33)(H,28,34)/t21-,22-,25-,26-/m1/s1
InChIKeyUWRAZWKNSJBQQJ-SAZLYLDSSA-N
XLogP0.71
TPSA234.63 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 50.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetamide?
The IUPAC name of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetamide (CID 71746801) is N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetamide.
What is the SMILES notation for N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetamide?
The canonical SMILES for N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetamide is O=C(CSCCOCCSCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetamide?
The InChIKey is UWRAZWKNSJBQQJ-SAZLYLDSSA-N. The full InChI is InChI=1S/C26H34N4O11S2/c31-13-21(25(35)17-1-5-19(6-2-17)29(37)38)27-23(33)15-42-11-9-41-10-12-43-16-24(34)28-22(14-32)26(36)18-3-7-20(8-4-18)30(39)40/h1-8,21-22,25-26,31-32,35-36H,9-16H2,(H,27,33)(H,28,34)/t21-,22-,25-,26-/m1/s1.
What are the key properties of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetamide?
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetamide has a molecular weight of 642.71 g/mol, XLogP of 0.71, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetamide is sourced from PubChem (CID 71746801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).