disodium;3-[(2R,7R,10R,13S,16R,19R,22R,25R,28R)-7-[[(2R)-1-[[(2R)-1-[(2S)-2-[[[2-[[2-[[(2S)-6-[[4-[2-[(5aS)-3-[bis(carboxylatomethyl)amino]-1,5-bis(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-3-yl]ethylamino]-4-oxobutoxy]methylideneamino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-benzyl-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-2,25-dimethyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontan-22-yl]propanoate

C103H136N23Na2O32S2-3 — CID 59439914

About disodium;3-[(2R,7R,10R,13S,16R,19R,22R,25R,28R)-7-[[(2R)-1-[[(2R)-1-[(2S)-2-[[[2-[[2-[[(2S)-6-[[4-[2-[(5aS)-3-[bis(carboxylatomethyl)amino]-1,5-bis(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-3-yl]ethylamino]-4-oxobutoxy]methylideneamino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-benzyl-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-2,25-dimethyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontan-22-yl]propanoate

disodium;3-[(2R,7R,10R,13S,16R,19R,22R,25R,28R)-7-[[(2R)-1-[[(2R)-1-[(2S)-2-[[[2-[[2-[[(2S)-6-[[4-[2-[(5aS)-3-[bis(carboxylatomethyl)amino]-1,5-bis(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-3-yl]ethylamino]-4-oxobutoxy]methylideneamino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-benzyl-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-2,25-dimethyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontan-22-yl]propanoate (PubChem CID 59439914) has the molecular formula C103H136N23Na2O32S2-3 and a molecular weight of 2318.46 g/mol. Its IUPAC name is disodium;3-[(2R,7R,10R,13S,16R,19R,22R,25R,28R)-7-[[(2R)-1-[[(2R)-1-[(2S)-2-[[[2-[[2-[[(2S)-6-[[4-[2-[(5aS)-3-[bis(carboxylatomethyl)amino]-1,5-bis(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-3-yl]ethylamino]-4-oxobutoxy]methylideneamino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-benzyl-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-2,25-dimethyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontan-22-yl]propanoate.

Molecular Properties

• Compound Name: disodium;3-[(2R,7R,10R,13S,16R,19R,22R,25R,28R)-7-[[(2R)-1-[[(2R)-1-[(2S)-2-[[[2-[[2-[[(2S)-6-[[4-[2-[(5aS)-3-[bis(carboxylatomethyl)amino]-1,5-bis(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-3-yl]ethylamino]-4-oxobutoxy]methylideneamino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-benzyl-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-2,25-dimethyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontan-22-yl]propanoate
• PubChem CID: 59439914
• Molecular Formula: C103H136N23Na2O32S2-3
• Molecular Weight: 2318.46 g/mol
• Exact Mass: 2316.90
• IUPAC Name: disodium;3-[(2R,7R,10R,13S,16R,19R,22R,25R,28R)-7-[[(2R)-1-[[(2R)-1-[(2S)-2-[[[2-[[2-[[(2S)-6-[[4-[2-[(5aS)-3-[bis(carboxylatomethyl)amino]-1,5-bis(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-3-yl]ethylamino]-4-oxobutoxy]methylideneamino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-benzyl-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-2,25-dimethyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontan-22-yl]propanoate
• SMILES: CC(O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@@H](C)NC(=O)[C@H]2CCCC(=O)N2[C@H](C)CSSC[C@@H](C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)NCNC(=O)CNC(=O)CNC(=O)[C@@H](CCCC/N=C/OCCCC(=O)NCCC2(N(CC(=O)[O-])CC(=O)[O-])CN(CC(=O)[O-])C3CCCC[C@@H]3N(CC(=O)[O-])C2)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O.[Na+].[Na+]
• InChI: InChI=1S/C103H141N23O32S2.2Na/c1-57-51-159-160-52-74(120-94(149)69(38-60-18-5-4-6-19-60)117-101(156)89(59(3)128)121-96(151)71(40-62-43-108-67-24-10-8-21-64(62)67)115-97(152)73(50-127)119-93(148)68(31-32-83(133)134)114-91(146)58(2)113-100(155)78-27-15-30-82(132)126(57)78)98(153)116-70(39-61-42-107-66-23-9-7-20-63(61)66)95(150)118-72(41-84(135)136)102(157)125-36-16-28-77(125)99(154)112-55-111-81(131)44-109-80(130)45-110-92(147)65(90(104)145)22-13-14-34-105-56-158-37-17-29-79(129)106-35-33-103(124(48-87(141)142)49-88(143)144)53-122(46-85(137)138)75-25-11-12-26-76(75)123(54-103)47-86(139)140;;/h4-10,18-21,23-24,42-43,56-59,65,68-78,89,107-108,127-128H,11-17,22,25-41,44-55H2,1-3H3,(H2,104,145)(H,106,129)(H,109,130)(H,110,147)(H,111,131)(H,112,154)(H,113,155)(H,114,146)(H,115,152)(H,116,153)(H,117,156)(H,118,150)(H,119,148)(H,120,149)(H,121,151)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144);;/q;2*+1/p-5/b105-56+;;/t57-,58-,59?,65+,68-,69-,70-,71-,72-,73-,74+,75+,76?,77+,78-,89+,103?;;/m1../s1
• InChIKey: AVFWMPRRVVYSLL-OHLJCHOTSA-I
• XLogP: -17.40
• TPSA: 832.41 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 37
• Rotatable Bonds: 49
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2318.46
LogP ≤ 5	-17.40
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;3-[(2R,7R,10R,13S,16R,19R,22R,25R,28R)-7-[[(2R)-1-[[(2R)-1-[(2S)-2-[[[2-[[2-[[(2S)-6-[[4-[2-[(5aS)-3-[bis(carboxylatomethyl)amino]-1,5-bis(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-3-yl]ethylamino]-4-oxobutoxy]methylideneamino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-benzyl-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-2,25-dimethyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontan-22-yl]propanoate?

The IUPAC name of disodium;3-[(2R,7R,10R,13S,16R,19R,22R,25R,28R)-7-[[(2R)-1-[[(2R)-1-[(2S)-2-[[[2-[[2-[[(2S)-6-[[4-[2-[(5aS)-3-[bis(carboxylatomethyl)amino]-1,5-bis(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-3-yl]ethylamino]-4-oxobutoxy]methylideneamino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-benzyl-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-2,25-dimethyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontan-22-yl]propanoate (CID 59439914) is disodium;3-[(2R,7R,10R,13S,16R,19R,22R,25R,28R)-7-[[(2R)-1-[[(2R)-1-[(2S)-2-[[[2-[[2-[[(2S)-6-[[4-[2-[(5aS)-3-[bis(carboxylatomethyl)amino]-1,5-bis(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-3-yl]ethylamino]-4-oxobutoxy]methylideneamino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-benzyl-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-2,25-dimethyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontan-22-yl]propanoate.

What is the SMILES notation for disodium;3-[(2R,7R,10R,13S,16R,19R,22R,25R,28R)-7-[[(2R)-1-[[(2R)-1-[(2S)-2-[[[2-[[2-[[(2S)-6-[[4-[2-[(5aS)-3-[bis(carboxylatomethyl)amino]-1,5-bis(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-3-yl]ethylamino]-4-oxobutoxy]methylideneamino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-benzyl-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-2,25-dimethyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontan-22-yl]propanoate?

The canonical SMILES for disodium;3-[(2R,7R,10R,13S,16R,19R,22R,25R,28R)-7-[[(2R)-1-[[(2R)-1-[(2S)-2-[[[2-[[2-[[(2S)-6-[[4-[2-[(5aS)-3-[bis(carboxylatomethyl)amino]-1,5-bis(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-3-yl]ethylamino]-4-oxobutoxy]methylideneamino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-benzyl-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-2,25-dimethyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontan-22-yl]propanoate is CC(O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@@H](C)NC(=O)[C@H]2CCCC(=O)N2[C@H](C)CSSC[C@@H](C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)NCNC(=O)CNC(=O)CNC(=O)[C@@H](CCCC/N=C/OCCCC(=O)NCCC2(N(CC(=O)[O-])CC(=O)[O-])CN(CC(=O)[O-])C3CCCC[C@@H]3N(CC(=O)[O-])C2)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O.[Na+].[Na+].

What is the InChIKey of disodium;3-[(2R,7R,10R,13S,16R,19R,22R,25R,28R)-7-[[(2R)-1-[[(2R)-1-[(2S)-2-[[[2-[[2-[[(2S)-6-[[4-[2-[(5aS)-3-[bis(carboxylatomethyl)amino]-1,5-bis(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-3-yl]ethylamino]-4-oxobutoxy]methylideneamino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-benzyl-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-2,25-dimethyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontan-22-yl]propanoate?

The InChIKey is AVFWMPRRVVYSLL-OHLJCHOTSA-I. The full InChI is InChI=1S/C103H141N23O32S2.2Na/c1-57-51-159-160-52-74(120-94(149)69(38-60-18-5-4-6-19-60)117-101(156)89(59(3)128)121-96(151)71(40-62-43-108-67-24-10-8-21-64(62)67)115-97(152)73(50-127)119-93(148)68(31-32-83(133)134)114-91(146)58(2)113-100(155)78-27-15-30-82(132)126(57)78)98(153)116-70(39-61-42-107-66-23-9-7-20-63(61)66)95(150)118-72(41-84(135)136)102(157)125-36-16-28-77(125)99(154)112-55-111-81(131)44-109-80(130)45-110-92(147)65(90(104)145)22-13-14-34-105-56-158-37-17-29-79(129)106-35-33-103(124(48-87(141)142)49-88(143)144)53-122(46-85(137)138)75-25-11-12-26-76(75)123(54-103)47-86(139)140;;/h4-10,18-21,23-24,42-43,56-59,65,68-78,89,107-108,127-128H,11-17,22,25-41,44-55H2,1-3H3,(H2,104,145)(H,106,129)(H,109,130)(H,110,147)(H,111,131)(H,112,154)(H,113,155)(H,114,146)(H,115,152)(H,116,153)(H,117,156)(H,118,150)(H,119,148)(H,120,149)(H,121,151)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144);;/q;2*+1/p-5/b105-56+;;/t57-,58-,59?,65+,68-,69-,70-,71-,72-,73-,74+,75+,76?,77+,78-,89+,103?;;/m1../s1.

What are the key properties of disodium;3-[(2R,7R,10R,13S,16R,19R,22R,25R,28R)-7-[[(2R)-1-[[(2R)-1-[(2S)-2-[[[2-[[2-[[(2S)-6-[[4-[2-[(5aS)-3-[bis(carboxylatomethyl)amino]-1,5-bis(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-3-yl]ethylamino]-4-oxobutoxy]methylideneamino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-benzyl-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-2,25-dimethyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontan-22-yl]propanoate?

disodium;3-[(2R,7R,10R,13S,16R,19R,22R,25R,28R)-7-[[(2R)-1-[[(2R)-1-[(2S)-2-[[[2-[[2-[[(2S)-6-[[4-[2-[(5aS)-3-[bis(carboxylatomethyl)amino]-1,5-bis(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-3-yl]ethylamino]-4-oxobutoxy]methylideneamino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-benzyl-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-2,25-dimethyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontan-22-yl]propanoate has a molecular weight of 2318.46 g/mol, XLogP of -17.40, 49 rotatable bonds, 20 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;3-[(2R,7R,10R,13S,16R,19R,22R,25R,28R)-7-[[(2R)-1-[[(2R)-1-[(2S)-2-[[[2-[[2-[[(2S)-6-[[4-[2-[(5aS)-3-[bis(carboxylatomethyl)amino]-1,5-bis(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-3-yl]ethylamino]-4-oxobutoxy]methylideneamino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-benzyl-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-2,25-dimethyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontan-22-yl]propanoate is sourced from PubChem (CID 59439914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).