Question 1

What is the IUPAC name of 2-[1,3-bis[[3-[3-[(21S)-16-[[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]methyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]-1,4-dihydroxybutan-2-yl]oxy]propan-2-yloxy]acetic acid?

Accepted Answer

The IUPAC name of 2-[1,3-bis[[3-[3-[(21S)-16-[[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]methyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]-1,4-dihydroxybutan-2-yl]oxy]propan-2-yloxy]acetic acid (CID 136625643) is 2-[1,3-bis[[3-[3-[(21S)-16-[[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]methyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]-1,4-dihydroxybutan-2-yl]oxy]propan-2-yloxy]acetic acid.

Question 2

What is the SMILES notation for 2-[1,3-bis[[3-[3-[(21S)-16-[[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]methyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]-1,4-dihydroxybutan-2-yl]oxy]propan-2-yloxy]acetic acid?

Accepted Answer

The canonical SMILES for 2-[1,3-bis[[3-[3-[(21S)-16-[[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]methyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]-1,4-dihydroxybutan-2-yl]oxy]propan-2-yloxy]acetic acid is CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C\C5=N/C(=C\2)C(CNC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO)=C5C)[C@@H](C)C4CCC(=O)NC(CO)C(CO)OCC(COC(CO)C(CO)NC(=O)CCC2/C4=C5\CC(O)=C6C5=NC(=C6C)/C=C5\N=C(/C=C6\N=C(/C=C(\N4)[C@H]2C)C(C)=C6CNC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO)C(C)=C5CC)OCC(=O)O)C3=N1.

Question 3

What is the InChIKey of 2-[1,3-bis[[3-[3-[(21S)-16-[[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]methyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]-1,4-dihydroxybutan-2-yl]oxy]propan-2-yloxy]acetic acid?

Accepted Answer

The InChIKey is AZPUMCXILGQRIG-YANZQKSCSA-N. The full InChI is InChI=1S/C119H178N12O41/c1-11-85-62(3)95-21-103-91(25-120-70(39-166-80(51-158-43-72(144)27-132)52-159-44-73(145)28-133)40-167-81(53-160-45-74(146)29-134)54-161-46-75(147)30-135)66(7)93(124-103)19-97-64(5)87(116(128-97)89-17-107(152)114-68(9)99(130-118(89)114)23-101(85)122-95)13-15-111(154)126-105(35-140)109(37-142)171-59-84(170-61-113(156)157)60-172-110(38-143)106(36-141)127-112(155)16-14-88-65(6)98-20-94-67(8)92(104(125-94)22-96-63(4)86(12-2)102(123-96)24-100-69(10)115-108(153)18-90(117(88)129-98)119(115)131-100)26-121-71(41-168-82(55-162-47-76(148)31-136)56-163-48-77(149)32-137)42-169-83(57-164-49-78(150)33-138)58-165-50-79(151)34-139/h19-24,64-65,70-84,87-88,105-106,109-110,120-121,128-129,132-153H,11-18,25-61H2,1-10H3,(H,126,154)(H,127,155)(H,156,157)/b97-19-,98-20-,101-23-,102-24-,103-21-,104-22-,116-89-,117-90-/t64-,65-,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,87?,88?,105?,106?,109?,110?/m0/s1.

Question 4

What are the key properties of 2-[1,3-bis[[3-[3-[(21S)-16-[[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]methyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]-1,4-dihydroxybutan-2-yl]oxy]propan-2-yloxy]acetic acid?

Accepted Answer

2-[1,3-bis[[3-[3-[(21S)-16-[[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]methyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]-1,4-dihydroxybutan-2-yl]oxy]propan-2-yloxy]acetic acid has a molecular weight of 2432.78 g/mol, XLogP of -2.52, 83 rotatable bonds, 29 hydrogen bond donors, and 50 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 2-[1,3-bis[[3-[3-[(21S)-16-[[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]methyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]-1,4-dihydroxybutan-2-yl]oxy]propan-2-yloxy]acetic acid is sourced from PubChem (CID 136625643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	2432.78
LogP ≤ 5	-2.52
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	50

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions

Compound Name	2-[1,3-bis[[3-[3-[(21S)-16-[[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]methyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]-1,4-dihydroxybutan-2-yl]oxy]propan-2-yloxy]acetic acid
PubChem CID	136625643
Molecular Formula	C119H178N12O41
Molecular Weight	2432.78 g/mol
Exact Mass	2431.22
IUPAC Name	2-[1,3-bis[[3-[3-[(21S)-16-[[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]methyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]-1,4-dihydroxybutan-2-yl]oxy]propan-2-yloxy]acetic acid
SMILES	CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C\C5=N/C(=C\2)C(CNC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO)=C5C)[C@@H](C)C4CCC(=O)NC(CO)C(CO)OCC(COC(CO)C(CO)NC(=O)CCC2/C4=C5\CC(O)=C6C5=NC(=C6C)/C=C5\N=C(/C=C6\N=C(/C=C(\N4)[C@H]2C)C(C)=C6CNC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO)C(C)=C5CC)OCC(=O)O)C3=N1
InChI	InChI=1S/C119H178N12O41/c1-11-85-62(3)95-21-103-91(25-120-70(39-166-80(51-158-43-72(144)27-132)52-159-44-73(145)28-133)40-167-81(53-160-45-74(146)29-134)54-161-46-75(147)30-135)66(7)93(124-103)19-97-64(5)87(116(128-97)89-17-107(152)114-68(9)99(130-118(89)114)23-101(85)122-95)13-15-111(154)126-105(35-140)109(37-142)171-59-84(170-61-113(156)157)60-172-110(38-143)106(36-141)127-112(155)16-14-88-65(6)98-20-94-67(8)92(104(125-94)22-96-63(4)86(12-2)102(123-96)24-100-69(10)115-108(153)18-90(117(88)129-98)119(115)131-100)26-121-71(41-168-82(55-162-47-76(148)31-136)56-163-48-77(149)32-137)42-169-83(57-164-49-78(150)33-138)58-165-50-79(151)34-139/h19-24,64-65,70-84,87-88,105-106,109-110,120-121,128-129,132-153H,11-18,25-61H2,1-10H3,(H,126,154)(H,127,155)(H,156,157)/b97-19-,98-20-,101-23-,102-24-,103-21-,104-22-,116-89-,117-90-/t64-,65-,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,87?,88?,105?,106?,109?,110?/m0/s1
InChIKey	AZPUMCXILGQRIG-YANZQKSCSA-N
XLogP	-2.52
TPSA	801.29 Å²
H-Bond Donors	29
H-Bond Acceptors	50
Rotatable Bonds	83
Heavy Atoms	172
Complexity	—