3-[(1S,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,79S,82S,85R,88S,91S)-25-(4-aminobutyl)-19-(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-64,79,88-tris[(1R)-1-hydroxyethyl]-43,49,73-tris(hydroxymethyl)-67-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid

C124H187N35O39S6 — CID 164619811

About 3-[(1S,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,79S,82S,85R,88S,91S)-25-(4-aminobutyl)-19-(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-64,79,88-tris[(1R)-1-hydroxyethyl]-43,49,73-tris(hydroxymethyl)-67-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid

3-[(1S,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,79S,82S,85R,88S,91S)-25-(4-aminobutyl)-19-(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-64,79,88-tris[(1R)-1-hydroxyethyl]-43,49,73-tris(hydroxymethyl)-67-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid (PubChem CID 164619811) has the molecular formula C124H187N35O39S6 and a molecular weight of 2984.47 g/mol. Its IUPAC name is 3-[(1S,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,79S,82S,85R,88S,91S)-25-(4-aminobutyl)-19-(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-64,79,88-tris[(1R)-1-hydroxyethyl]-43,49,73-tris(hydroxymethyl)-67-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1S,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,79S,82S,85R,88S,91S)-25-(4-aminobutyl)-19-(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-64,79,88-tris[(1R)-1-hydroxyethyl]-43,49,73-tris(hydroxymethyl)-67-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid
• PubChem CID: 164619811
• Molecular Formula: C124H187N35O39S6
• Molecular Weight: 2984.47 g/mol
• Exact Mass: 2982.20
• IUPAC Name: 3-[(1S,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,79S,82S,85R,88S,91S)-25-(4-aminobutyl)-19-(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-64,79,88-tris[(1R)-1-hydroxyethyl]-43,49,73-tris(hydroxymethyl)-67-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
• InChI: InChI=1S/C124H187N35O39S6/c1-56(2)38-73-121(196)157-35-18-25-85(157)114(189)152-93(57(3)4)117(192)148-78-50-199-200-51-79-108(183)144-77(49-162)107(182)147-81-53-202-204-55-83(150-120(195)97(61(10)164)154-103(178)70(31-32-92(172)173)135-88(168)43-132-100(78)175)112(187)151-95(59(7)8)119(194)155-96(60(9)163)116(191)134-46-90(170)137-75(47-160)105(180)146-80(110(185)141-71(39-63-27-29-65(166)30-28-63)104(179)156-98(62(11)165)123(198)159-37-17-24-84(159)113(188)133-45-91(171)138-79)52-201-203-54-82(109(184)140-68(22-14-15-33-125)101(176)139-69(23-16-34-129-124(127)128)102(177)142-72(41-87(126)167)99(174)131-44-89(169)136-73)149-118(193)94(58(5)6)153-115(190)86-26-19-36-158(86)122(197)74(143-106(181)76(48-161)145-111(81)186)40-64-42-130-67-21-13-12-20-66(64)67/h12-13,20-21,27-30,42,56-62,68-86,93-98,130,160-166H,14-19,22-26,31-41,43-55,125H2,1-11H3,(H2,126,167)(H,131,174)(H,132,175)(H,133,188)(H,134,191)(H,135,168)(H,136,169)(H,137,170)(H,138,171)(H,139,176)(H,140,184)(H,141,185)(H,142,177)(H,143,181)(H,144,183)(H,145,186)(H,146,180)(H,147,182)(H,148,192)(H,149,193)(H,150,195)(H,151,187)(H,152,189)(H,153,190)(H,154,178)(H,155,194)(H,156,179)(H,172,173)(H4,127,128,129)/t60-,61-,62-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78-,79+,80+,81+,82+,83+,84+,85+,86+,93+,94+,95+,96+,97+,98+/m1/s1
• InChIKey: BTEZSRQBPRDGHW-YOINWXBPSA-N
• XLogP: -14.77
• TPSA: 1143.24 Ų
• H-Bond Donors: 40
• H-Bond Acceptors: 46
• Rotatable Bonds: 28
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2984.47
LogP ≤ 5	-14.77
H-Bond Donors ≤ 5	40
H-Bond Acceptors ≤ 10	46

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,79S,82S,85R,88S,91S)-25-(4-aminobutyl)-19-(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-64,79,88-tris[(1R)-1-hydroxyethyl]-43,49,73-tris(hydroxymethyl)-67-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid?

The IUPAC name of 3-[(1S,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,79S,82S,85R,88S,91S)-25-(4-aminobutyl)-19-(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-64,79,88-tris[(1R)-1-hydroxyethyl]-43,49,73-tris(hydroxymethyl)-67-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid (CID 164619811) is 3-[(1S,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,79S,82S,85R,88S,91S)-25-(4-aminobutyl)-19-(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-64,79,88-tris[(1R)-1-hydroxyethyl]-43,49,73-tris(hydroxymethyl)-67-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid.

What is the SMILES notation for 3-[(1S,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,79S,82S,85R,88S,91S)-25-(4-aminobutyl)-19-(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-64,79,88-tris[(1R)-1-hydroxyethyl]-43,49,73-tris(hydroxymethyl)-67-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid?

The canonical SMILES for 3-[(1S,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,79S,82S,85R,88S,91S)-25-(4-aminobutyl)-19-(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-64,79,88-tris[(1R)-1-hydroxyethyl]-43,49,73-tris(hydroxymethyl)-67-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2.

What is the InChIKey of 3-[(1S,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,79S,82S,85R,88S,91S)-25-(4-aminobutyl)-19-(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-64,79,88-tris[(1R)-1-hydroxyethyl]-43,49,73-tris(hydroxymethyl)-67-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid?

The InChIKey is BTEZSRQBPRDGHW-YOINWXBPSA-N. The full InChI is InChI=1S/C124H187N35O39S6/c1-56(2)38-73-121(196)157-35-18-25-85(157)114(189)152-93(57(3)4)117(192)148-78-50-199-200-51-79-108(183)144-77(49-162)107(182)147-81-53-202-204-55-83(150-120(195)97(61(10)164)154-103(178)70(31-32-92(172)173)135-88(168)43-132-100(78)175)112(187)151-95(59(7)8)119(194)155-96(60(9)163)116(191)134-46-90(170)137-75(47-160)105(180)146-80(110(185)141-71(39-63-27-29-65(166)30-28-63)104(179)156-98(62(11)165)123(198)159-37-17-24-84(159)113(188)133-45-91(171)138-79)52-201-203-54-82(109(184)140-68(22-14-15-33-125)101(176)139-69(23-16-34-129-124(127)128)102(177)142-72(41-87(126)167)99(174)131-44-89(169)136-73)149-118(193)94(58(5)6)153-115(190)86-26-19-36-158(86)122(197)74(143-106(181)76(48-161)145-111(81)186)40-64-42-130-67-21-13-12-20-66(64)67/h12-13,20-21,27-30,42,56-62,68-86,93-98,130,160-166H,14-19,22-26,31-41,43-55,125H2,1-11H3,(H2,126,167)(H,131,174)(H,132,175)(H,133,188)(H,134,191)(H,135,168)(H,136,169)(H,137,170)(H,138,171)(H,139,176)(H,140,184)(H,141,185)(H,142,177)(H,143,181)(H,144,183)(H,145,186)(H,146,180)(H,147,182)(H,148,192)(H,149,193)(H,150,195)(H,151,187)(H,152,189)(H,153,190)(H,154,178)(H,155,194)(H,156,179)(H,172,173)(H4,127,128,129)/t60-,61-,62-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78-,79+,80+,81+,82+,83+,84+,85+,86+,93+,94+,95+,96+,97+,98+/m1/s1.

What are the key properties of 3-[(1S,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,79S,82S,85R,88S,91S)-25-(4-aminobutyl)-19-(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-64,79,88-tris[(1R)-1-hydroxyethyl]-43,49,73-tris(hydroxymethyl)-67-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid?

3-[(1S,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,79S,82S,85R,88S,91S)-25-(4-aminobutyl)-19-(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-64,79,88-tris[(1R)-1-hydroxyethyl]-43,49,73-tris(hydroxymethyl)-67-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid has a molecular weight of 2984.47 g/mol, XLogP of -14.77, 28 rotatable bonds, 40 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,79S,82S,85R,88S,91S)-25-(4-aminobutyl)-19-(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-64,79,88-tris[(1R)-1-hydroxyethyl]-43,49,73-tris(hydroxymethyl)-67-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid is sourced from PubChem (CID 164619811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).