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

C30H42N4O12S4 — CID 71746802

IUPACN-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]acetamide
SMILESO=C(CSCCOCCSSCCOCCSCC(=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/C30H42N4O12S4/c35-17-25(29(39)21-1-5-23(6-2-21)33(41)42)31-27(37)19-47-13-9-45-11-15-49-50-16-12-46-10-14-48-20-28(38)32-26(18-36)30(40)22-3-7-24(8-4-22)34(43)44/h1-8,25-26,29-30,35-36,39-40H,9-20H2,(H,31,37)(H,32,38)/t25-,26-,29-,30-/m1/s1
InChIKeyYQMPZAKGPBMFNO-OIWKEWRZSA-N
MW778.95 g/mol
LogP2.11
Rot. Bonds27

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

N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]acetamide (PubChem CID 71746802) has the molecular formula C30H42N4O12S4 and a molecular weight of 778.95 g/mol. Its IUPAC name is N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]acetamide
PubChem CID71746802
Molecular FormulaC30H42N4O12S4
Molecular Weight778.95 g/mol
Exact Mass778.17
IUPAC NameN-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]acetamide
SMILESO=C(CSCCOCCSSCCOCCSCC(=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/C30H42N4O12S4/c35-17-25(29(39)21-1-5-23(6-2-21)33(41)42)31-27(37)19-47-13-9-45-11-15-49-50-16-12-46-10-14-48-20-28(38)32-26(18-36)30(40)22-3-7-24(8-4-22)34(43)44/h1-8,25-26,29-30,35-36,39-40H,9-20H2,(H,31,37)(H,32,38)/t25-,26-,29-,30-/m1/s1
InChIKeyYQMPZAKGPBMFNO-OIWKEWRZSA-N
XLogP2.11
TPSA243.86 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.95
LogP ≤ 52.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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'}

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

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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-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]acetamide?
The IUPAC name of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]acetamide (CID 71746802) is N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]acetamide.
What is the SMILES notation for N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]acetamide?
The canonical SMILES for N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]acetamide is O=C(CSCCOCCSSCCOCCSCC(=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-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]acetamide?
The InChIKey is YQMPZAKGPBMFNO-OIWKEWRZSA-N. The full InChI is InChI=1S/C30H42N4O12S4/c35-17-25(29(39)21-1-5-23(6-2-21)33(41)42)31-27(37)19-47-13-9-45-11-15-49-50-16-12-46-10-14-48-20-28(38)32-26(18-36)30(40)22-3-7-24(8-4-22)34(43)44/h1-8,25-26,29-30,35-36,39-40H,9-20H2,(H,31,37)(H,32,38)/t25-,26-,29-,30-/m1/s1.
What are the key properties of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]acetamide?
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]acetamide has a molecular weight of 778.95 g/mol, XLogP of 2.11, 27 rotatable bonds, 6 hydrogen bond donors, and 16 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-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]acetamide is sourced from PubChem (CID 71746802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).