2-diethoxyphosphoryl-N-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(2-diethoxyphosphorylpropan-2-ylamino)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propyl]propan-2-amine;propanedioic acid

C83H140N4O20P4S4 — CID 139243922

IUPAC2-diethoxyphosphoryl-N-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(2-diethoxyphosphorylpropan-2-ylamino)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propyl]propan-2-amine;propanedioic acid
SMILESCCOP(=O)(OCC)C(C)(C)NCCCOc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCCCNC(C)(C)P(=O)(OCC)OCC)Sc1cc(C(C)(C)C)cc(c1OCCCNC(C)(C)P(=O)(OCC)OCC)Sc1cc(C(C)(C)C)cc(c1OCCCNC(C)(C)P(=O)(OCC)OCC)S2.O=C(O)CC(=O)O
InChIInChI=1S/C80H136N4O16P4S4.C3H4O4/c1-29-93-101(85,94-30-2)77(21,22)81-41-37-45-89-69-61-49-57(73(9,10)11)50-62(69)106-64-52-59(75(15,16)17)54-66(71(64)91-47-39-43-83-79(25,26)103(87,97-33-5)98-34-6)108-68-56-60(76(18,19)20)55-67(72(68)92-48-40-44-84-80(27,28)104(88,99-35-7)100-36-8)107-65-53-58(74(12,13)14)51-63(105-61)70(65)90-46-38-42-82-78(23,24)102(86,95-31-3)96-32-4;4-2(5)1-3(6)7/h49-56,81-84H,29-48H2,1-28H3;1H2,(H,4,5)(H,6,7)
InChIKeyYDDVLDWTLKZLOW-UHFFFAOYSA-N
MW1766.20 g/mol
LogP22.78
Rot. Bonds46

About 2-diethoxyphosphoryl-N-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(2-diethoxyphosphorylpropan-2-ylamino)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propyl]propan-2-amine;propanedioic acid

2-diethoxyphosphoryl-N-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(2-diethoxyphosphorylpropan-2-ylamino)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propyl]propan-2-amine;propanedioic acid (PubChem CID 139243922) has the molecular formula C83H140N4O20P4S4 and a molecular weight of 1766.20 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-N-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(2-diethoxyphosphorylpropan-2-ylamino)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propyl]propan-2-amine;propanedioic acid.

Molecular Properties

Compound Name2-diethoxyphosphoryl-N-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(2-diethoxyphosphorylpropan-2-ylamino)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propyl]propan-2-amine;propanedioic acid
PubChem CID139243922
Molecular FormulaC83H140N4O20P4S4
Molecular Weight1766.20 g/mol
Exact Mass1764.79
IUPAC Name2-diethoxyphosphoryl-N-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(2-diethoxyphosphorylpropan-2-ylamino)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propyl]propan-2-amine;propanedioic acid
SMILESCCOP(=O)(OCC)C(C)(C)NCCCOc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCCCNC(C)(C)P(=O)(OCC)OCC)Sc1cc(C(C)(C)C)cc(c1OCCCNC(C)(C)P(=O)(OCC)OCC)Sc1cc(C(C)(C)C)cc(c1OCCCNC(C)(C)P(=O)(OCC)OCC)S2.O=C(O)CC(=O)O
InChIInChI=1S/C80H136N4O16P4S4.C3H4O4/c1-29-93-101(85,94-30-2)77(21,22)81-41-37-45-89-69-61-49-57(73(9,10)11)50-62(69)106-64-52-59(75(15,16)17)54-66(71(64)91-47-39-43-83-79(25,26)103(87,97-33-5)98-34-6)108-68-56-60(76(18,19)20)55-67(72(68)92-48-40-44-84-80(27,28)104(88,99-35-7)100-36-8)107-65-53-58(74(12,13)14)51-63(105-61)70(65)90-46-38-42-82-78(23,24)102(86,95-31-3)96-32-4;4-2(5)1-3(6)7/h49-56,81-84H,29-48H2,1-28H3;1H2,(H,4,5)(H,6,7)
InChIKeyYDDVLDWTLKZLOW-UHFFFAOYSA-N
XLogP22.78
TPSA301.76 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds46
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001766.20
LogP ≤ 522.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-diethoxyphosphoryl-N-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(2-diethoxyphosphorylpropan-2-ylamino)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propyl]propan-2-amine;propanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-N-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(2-diethoxyphosphorylpropan-2-ylamino)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propyl]propan-2-amine;propanedioic acid?
The IUPAC name of 2-diethoxyphosphoryl-N-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(2-diethoxyphosphorylpropan-2-ylamino)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propyl]propan-2-amine;propanedioic acid (CID 139243922) is 2-diethoxyphosphoryl-N-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(2-diethoxyphosphorylpropan-2-ylamino)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propyl]propan-2-amine;propanedioic acid.
What is the SMILES notation for 2-diethoxyphosphoryl-N-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(2-diethoxyphosphorylpropan-2-ylamino)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propyl]propan-2-amine;propanedioic acid?
The canonical SMILES for 2-diethoxyphosphoryl-N-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(2-diethoxyphosphorylpropan-2-ylamino)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propyl]propan-2-amine;propanedioic acid is CCOP(=O)(OCC)C(C)(C)NCCCOc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCCCNC(C)(C)P(=O)(OCC)OCC)Sc1cc(C(C)(C)C)cc(c1OCCCNC(C)(C)P(=O)(OCC)OCC)Sc1cc(C(C)(C)C)cc(c1OCCCNC(C)(C)P(=O)(OCC)OCC)S2.O=C(O)CC(=O)O.
What is the InChIKey of 2-diethoxyphosphoryl-N-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(2-diethoxyphosphorylpropan-2-ylamino)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propyl]propan-2-amine;propanedioic acid?
The InChIKey is YDDVLDWTLKZLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H136N4O16P4S4.C3H4O4/c1-29-93-101(85,94-30-2)77(21,22)81-41-37-45-89-69-61-49-57(73(9,10)11)50-62(69)106-64-52-59(75(15,16)17)54-66(71(64)91-47-39-43-83-79(25,26)103(87,97-33-5)98-34-6)108-68-56-60(76(18,19)20)55-67(72(68)92-48-40-44-84-80(27,28)104(88,99-35-7)100-36-8)107-65-53-58(74(12,13)14)51-63(105-61)70(65)90-46-38-42-82-78(23,24)102(86,95-31-3)96-32-4;4-2(5)1-3(6)7/h49-56,81-84H,29-48H2,1-28H3;1H2,(H,4,5)(H,6,7).
What are the key properties of 2-diethoxyphosphoryl-N-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(2-diethoxyphosphorylpropan-2-ylamino)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propyl]propan-2-amine;propanedioic acid?
2-diethoxyphosphoryl-N-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(2-diethoxyphosphorylpropan-2-ylamino)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propyl]propan-2-amine;propanedioic acid has a molecular weight of 1766.20 g/mol, XLogP of 22.78, 46 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-N-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(2-diethoxyphosphorylpropan-2-ylamino)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propyl]propan-2-amine;propanedioic acid is sourced from PubChem (CID 139243922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).