benzene;N-[3-[(3E)-3,4-bis(ethenyl)-5,6-dihydro-2H-1-benzazocin-1-yl]-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane

C50H78N4O11P2S — CID 172598011

IUPACbenzene;N-[3-[(3E)-3,4-bis(ethenyl)-5,6-dihydro-2H-1-benzazocin-1-yl]-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane
SMILESC=C/C1=C(\C=C)CN(C(=O)CCNC(=O)CCN2C(=O)CC(SCCCCCCOP(=C)(O)O)C2=O)c2ccccc2CC1.C=P(O)(O)OCCCCCCNC(=O)CC.CC.c1ccccc1
InChIInChI=1S/C32H44N3O7PS.C10H22NO4P.C6H6.C2H6/c1-4-24-14-15-26-12-8-9-13-27(26)35(23-25(24)5-2)30(37)16-18-33-29(36)17-19-34-31(38)22-28(32(34)39)44-21-11-7-6-10-20-42-43(3,40)41;1-3-10(12)11-8-6-4-5-7-9-15-16(2,13)14;1-2-4-6-5-3-1;1-2/h4-5,8-9,12-13,28,40-41H,1-3,6-7,10-11,14-23H2,(H,33,36);13-14H,2-9H2,1H3,(H,11,12);1-6H;1-2H3/b25-24-;;;
InChIKeyKLGOPERGOURDJX-ZMKIWGFWSA-N
MW1005.21 g/mol
LogP8.13
Rot. Bonds26

About benzene;N-[3-[(3E)-3,4-bis(ethenyl)-5,6-dihydro-2H-1-benzazocin-1-yl]-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane

benzene;N-[3-[(3E)-3,4-bis(ethenyl)-5,6-dihydro-2H-1-benzazocin-1-yl]-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane (PubChem CID 172598011) has the molecular formula C50H78N4O11P2S and a molecular weight of 1005.21 g/mol. Its IUPAC name is benzene;N-[3-[(3E)-3,4-bis(ethenyl)-5,6-dihydro-2H-1-benzazocin-1-yl]-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane.

Molecular Properties

Compound Namebenzene;N-[3-[(3E)-3,4-bis(ethenyl)-5,6-dihydro-2H-1-benzazocin-1-yl]-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane
PubChem CID172598011
Molecular FormulaC50H78N4O11P2S
Molecular Weight1005.21 g/mol
Exact Mass1004.49
IUPAC Namebenzene;N-[3-[(3E)-3,4-bis(ethenyl)-5,6-dihydro-2H-1-benzazocin-1-yl]-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane
SMILESC=C/C1=C(\C=C)CN(C(=O)CCNC(=O)CCN2C(=O)CC(SCCCCCCOP(=C)(O)O)C2=O)c2ccccc2CC1.C=P(O)(O)OCCCCCCNC(=O)CC.CC.c1ccccc1
InChIInChI=1S/C32H44N3O7PS.C10H22NO4P.C6H6.C2H6/c1-4-24-14-15-26-12-8-9-13-27(26)35(23-25(24)5-2)30(37)16-18-33-29(36)17-19-34-31(38)22-28(32(34)39)44-21-11-7-6-10-20-42-43(3,40)41;1-3-10(12)11-8-6-4-5-7-9-15-16(2,13)14;1-2-4-6-5-3-1;1-2/h4-5,8-9,12-13,28,40-41H,1-3,6-7,10-11,14-23H2,(H,33,36);13-14H,2-9H2,1H3,(H,11,12);1-6H;1-2H3/b25-24-;;;
InChIKeyKLGOPERGOURDJX-ZMKIWGFWSA-N
XLogP8.13
TPSA215.27 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001005.21
LogP ≤ 58.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;N-[3-[(3E)-3,4-bis(ethenyl)-5,6-dihydro-2H-1-benzazocin-1-yl]-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane?
The IUPAC name of benzene;N-[3-[(3E)-3,4-bis(ethenyl)-5,6-dihydro-2H-1-benzazocin-1-yl]-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane (CID 172598011) is benzene;N-[3-[(3E)-3,4-bis(ethenyl)-5,6-dihydro-2H-1-benzazocin-1-yl]-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane.
What is the SMILES notation for benzene;N-[3-[(3E)-3,4-bis(ethenyl)-5,6-dihydro-2H-1-benzazocin-1-yl]-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane?
The canonical SMILES for benzene;N-[3-[(3E)-3,4-bis(ethenyl)-5,6-dihydro-2H-1-benzazocin-1-yl]-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane is C=C/C1=C(\C=C)CN(C(=O)CCNC(=O)CCN2C(=O)CC(SCCCCCCOP(=C)(O)O)C2=O)c2ccccc2CC1.C=P(O)(O)OCCCCCCNC(=O)CC.CC.c1ccccc1.
What is the InChIKey of benzene;N-[3-[(3E)-3,4-bis(ethenyl)-5,6-dihydro-2H-1-benzazocin-1-yl]-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane?
The InChIKey is KLGOPERGOURDJX-ZMKIWGFWSA-N. The full InChI is InChI=1S/C32H44N3O7PS.C10H22NO4P.C6H6.C2H6/c1-4-24-14-15-26-12-8-9-13-27(26)35(23-25(24)5-2)30(37)16-18-33-29(36)17-19-34-31(38)22-28(32(34)39)44-21-11-7-6-10-20-42-43(3,40)41;1-3-10(12)11-8-6-4-5-7-9-15-16(2,13)14;1-2-4-6-5-3-1;1-2/h4-5,8-9,12-13,28,40-41H,1-3,6-7,10-11,14-23H2,(H,33,36);13-14H,2-9H2,1H3,(H,11,12);1-6H;1-2H3/b25-24-;;;.
What are the key properties of benzene;N-[3-[(3E)-3,4-bis(ethenyl)-5,6-dihydro-2H-1-benzazocin-1-yl]-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane?
benzene;N-[3-[(3E)-3,4-bis(ethenyl)-5,6-dihydro-2H-1-benzazocin-1-yl]-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane has a molecular weight of 1005.21 g/mol, XLogP of 8.13, 26 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;N-[3-[(3E)-3,4-bis(ethenyl)-5,6-dihydro-2H-1-benzazocin-1-yl]-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane is sourced from PubChem (CID 172598011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).