2-aminobutanedioic 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

C84H143N5O20P4S4 — CID 139243912

IUPAC2-aminobutanedioic 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
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.NC(CC(=O)O)C(=O)O
InChIInChI=1S/C80H136N4O16P4S4.C4H7NO4/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;5-2(4(8)9)1-3(6)7/h49-56,81-84H,29-48H2,1-28H3;2H,1,5H2,(H,6,7)(H,8,9)
InChIKeySANGPLRHIAJFLX-UHFFFAOYSA-N
MW1795.25 g/mol
LogP22.11
Rot. Bonds47

About 2-aminobutanedioic 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

2-aminobutanedioic 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 (PubChem CID 139243912) has the molecular formula C84H143N5O20P4S4 and a molecular weight of 1795.25 g/mol. Its IUPAC name is 2-aminobutanedioic 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.

Molecular Properties

Compound Name2-aminobutanedioic 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
PubChem CID139243912
Molecular FormulaC84H143N5O20P4S4
Molecular Weight1795.25 g/mol
Exact Mass1793.82
IUPAC Name2-aminobutanedioic 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
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.NC(CC(=O)O)C(=O)O
InChIInChI=1S/C80H136N4O16P4S4.C4H7NO4/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;5-2(4(8)9)1-3(6)7/h49-56,81-84H,29-48H2,1-28H3;2H,1,5H2,(H,6,7)(H,8,9)
InChIKeySANGPLRHIAJFLX-UHFFFAOYSA-N
XLogP22.11
TPSA327.78 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds47
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001795.25
LogP ≤ 522.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 2-aminobutanedioic 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-aminobutanedioic 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?
The IUPAC name of 2-aminobutanedioic 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 (CID 139243912) is 2-aminobutanedioic 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.
What is the SMILES notation for 2-aminobutanedioic 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?
The canonical SMILES for 2-aminobutanedioic 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 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.NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-aminobutanedioic 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?
The InChIKey is SANGPLRHIAJFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H136N4O16P4S4.C4H7NO4/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;5-2(4(8)9)1-3(6)7/h49-56,81-84H,29-48H2,1-28H3;2H,1,5H2,(H,6,7)(H,8,9).
What are the key properties of 2-aminobutanedioic 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?
2-aminobutanedioic 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 has a molecular weight of 1795.25 g/mol, XLogP of 22.11, 47 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutanedioic 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 is sourced from PubChem (CID 139243912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).