3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-49,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-25,43-bis(hydroxymethyl)-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

C116H177N35O39S6 — CID 166633300

About 3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-49,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-25,43-bis(hydroxymethyl)-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-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-49,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-25,43-bis(hydroxymethyl)-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 166633300) has the molecular formula C116H177N35O39S6 and a molecular weight of 2878.30 g/mol. Its IUPAC name is 3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-49,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-25,43-bis(hydroxymethyl)-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-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-49,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-25,43-bis(hydroxymethyl)-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: 166633300
• Molecular Formula: C116H177N35O39S6
• Molecular Weight: 2878.30 g/mol
• Exact Mass: 2876.13
• IUPAC Name: 3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-49,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-25,43-bis(hydroxymethyl)-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](CO)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)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](CC(N)=O)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/C116H177N35O39S6/c1-49(2)31-64-113(188)149-28-17-23-75(149)105(180)144-86(51(5)6)108(183)137-68-43-191-192-44-69-102(177)147-90(55(11)156)112(187)140-72-47-195-196-48-73(141-111(186)89(54(10)155)146-95(170)61(25-26-84(165)166)128-80(161)38-125-93(68)168)103(178)143-85(50(3)4)107(182)127-36-79(160)123-37-83(164)142-88(53(9)154)110(185)139-70(99(174)133-63(34-78(118)159)96(171)148-91(56(12)157)115(190)151-30-16-22-74(151)104(179)126-40-82(163)130-69)45-193-194-46-71(100(175)135-66(41-152)97(172)131-60(21-15-27-121-116(119)120)94(169)132-62(33-77(117)158)92(167)124-39-81(162)129-64)138-109(184)87(52(7)8)145-106(181)76-24-18-29-150(76)114(189)65(134-98(173)67(42-153)136-101(72)176)32-57-35-122-59-20-14-13-19-58(57)59/h13-14,19-20,35,49-56,60-76,85-91,122,152-157H,15-18,21-34,36-48H2,1-12H3,(H2,117,158)(H2,118,159)(H,123,160)(H,124,167)(H,125,168)(H,126,179)(H,127,182)(H,128,161)(H,129,162)(H,130,163)(H,131,172)(H,132,169)(H,133,174)(H,134,173)(H,135,175)(H,136,176)(H,137,183)(H,138,184)(H,139,185)(H,140,187)(H,141,186)(H,142,164)(H,143,178)(H,144,180)(H,145,181)(H,146,170)(H,147,177)(H,148,171)(H,165,166)(H4,119,120,121)/t53-,54-,55-,56-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,85+,86+,87+,88+,89+,90+,91+/m1/s1
• InChIKey: GXCNZQOZVJURKD-DXBOVLASSA-N
• XLogP: -16.96
• TPSA: 1140.08 Ų
• H-Bond Donors: 39
• H-Bond Acceptors: 45
• Rotatable Bonds: 24
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2878.30
LogP ≤ 5	-16.96
H-Bond Donors ≤ 5	39
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-49,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-25,43-bis(hydroxymethyl)-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-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-49,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-25,43-bis(hydroxymethyl)-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 166633300) is 3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-49,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-25,43-bis(hydroxymethyl)-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-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-49,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-25,43-bis(hydroxymethyl)-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-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-49,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-25,43-bis(hydroxymethyl)-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](CO)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)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](CC(N)=O)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-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-49,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-25,43-bis(hydroxymethyl)-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 GXCNZQOZVJURKD-DXBOVLASSA-N. The full InChI is InChI=1S/C116H177N35O39S6/c1-49(2)31-64-113(188)149-28-17-23-75(149)105(180)144-86(51(5)6)108(183)137-68-43-191-192-44-69-102(177)147-90(55(11)156)112(187)140-72-47-195-196-48-73(141-111(186)89(54(10)155)146-95(170)61(25-26-84(165)166)128-80(161)38-125-93(68)168)103(178)143-85(50(3)4)107(182)127-36-79(160)123-37-83(164)142-88(53(9)154)110(185)139-70(99(174)133-63(34-78(118)159)96(171)148-91(56(12)157)115(190)151-30-16-22-74(151)104(179)126-40-82(163)130-69)45-193-194-46-71(100(175)135-66(41-152)97(172)131-60(21-15-27-121-116(119)120)94(169)132-62(33-77(117)158)92(167)124-39-81(162)129-64)138-109(184)87(52(7)8)145-106(181)76-24-18-29-150(76)114(189)65(134-98(173)67(42-153)136-101(72)176)32-57-35-122-59-20-14-13-19-58(57)59/h13-14,19-20,35,49-56,60-76,85-91,122,152-157H,15-18,21-34,36-48H2,1-12H3,(H2,117,158)(H2,118,159)(H,123,160)(H,124,167)(H,125,168)(H,126,179)(H,127,182)(H,128,161)(H,129,162)(H,130,163)(H,131,172)(H,132,169)(H,133,174)(H,134,173)(H,135,175)(H,136,176)(H,137,183)(H,138,184)(H,139,185)(H,140,187)(H,141,186)(H,142,164)(H,143,178)(H,144,180)(H,145,181)(H,146,170)(H,147,177)(H,148,171)(H,165,166)(H4,119,120,121)/t53-,54-,55-,56-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,85+,86+,87+,88+,89+,90+,91+/m1/s1.

What are the key properties of 3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-49,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-25,43-bis(hydroxymethyl)-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-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-49,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-25,43-bis(hydroxymethyl)-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 2878.30 g/mol, XLogP of -16.96, 24 rotatable bonds, 39 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-49,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-25,43-bis(hydroxymethyl)-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 166633300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).