disodium;(3S)-3-[[(2S)-2-[[(1R,4R,7R,10R,13R,16R,19R,22R,27R)-27-[[(4R)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]oxybutanoate

C102H132N24Na2O27S2 — CID 140552659

About disodium;(3S)-3-[[(2S)-2-[[(1R,4R,7R,10R,13R,16R,19R,22R,27R)-27-[[(4R)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]oxybutanoate

disodium;(3S)-3-[[(2S)-2-[[(1R,4R,7R,10R,13R,16R,19R,22R,27R)-27-[[(4R)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]oxybutanoate (PubChem CID 140552659) has the molecular formula C102H132N24Na2O27S2 and a molecular weight of 2236.43 g/mol. Its IUPAC name is disodium;(3S)-3-[[(2S)-2-[[(1R,4R,7R,10R,13R,16R,19R,22R,27R)-27-[[(4R)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]oxybutanoate.

Molecular Properties

• Compound Name: disodium;(3S)-3-[[(2S)-2-[[(1R,4R,7R,10R,13R,16R,19R,22R,27R)-27-[[(4R)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]oxybutanoate
• PubChem CID: 140552659
• Molecular Formula: C102H132N24Na2O27S2
• Molecular Weight: 2236.43 g/mol
• Exact Mass: 2234.89
• IUPAC Name: disodium;(3S)-3-[[(2S)-2-[[(1R,4R,7R,10R,13R,16R,19R,22R,27R)-27-[[(4R)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]oxybutanoate
• SMILES: CCCCC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1OC[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H]2CCCOC([C@H](CCC(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(C)=O)=N2)C2=N[C@H](CCCO2)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](CO)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(C)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(N)=O.[Na+].[Na+]
• InChI: InChI=1S/C102H134N24O27S2.2Na/c1-5-6-8-28-68(88(104)138)114-84(133)49-109-82(131)47-108-83(132)48-110-99(149)80-31-17-36-126(80)153-51-61(43-86(136)137)113-93(143)75(41-59-45-106-66-26-15-12-23-63(59)66)118-98(148)78-52-154-155-53-79(122-91(141)70-30-19-37-151-101(123-70)72(32-34-81(103)130)116-95(145)74(112-56(4)129)40-58-44-105-65-25-14-11-22-62(58)65)102-124-69(29-18-38-152-102)90(140)111-54(2)89(139)115-71(33-35-85(134)135)92(142)120-77(50-127)97(147)117-76(42-60-46-107-67-27-16-13-24-64(60)67)96(146)125-87(55(3)128)100(150)119-73(94(144)121-78)39-57-20-9-7-10-21-57;;/h7,9-16,20-27,44-46,54-55,61,68-80,87,105-107,127-128H,5-6,8,17-19,28-43,47-53H2,1-4H3,(H2,103,130)(H2,104,138)(H,108,132)(H,109,131)(H,110,149)(H,111,140)(H,112,129)(H,113,143)(H,114,133)(H,115,139)(H,116,145)(H,117,147)(H,118,148)(H,119,150)(H,120,142)(H,121,144)(H,122,141)(H,125,146)(H,134,135)(H,136,137);;/q;2*+1/p-2/t54-,55?,61+,68+,69-,70-,71-,72+,73-,74+,75+,76-,77-,78+,79+,80+,87-;;/m1../s1
• InChIKey: IMPGFMAVUNXXOK-FESAAKISSA-L
• XLogP: -11.58
• TPSA: 775.52 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 32
• Rotatable Bonds: 44
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2236.43
LogP ≤ 5	-11.58
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;(3S)-3-[[(2S)-2-[[(1R,4R,7R,10R,13R,16R,19R,22R,27R)-27-[[(4R)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]oxybutanoate?

The IUPAC name of disodium;(3S)-3-[[(2S)-2-[[(1R,4R,7R,10R,13R,16R,19R,22R,27R)-27-[[(4R)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]oxybutanoate (CID 140552659) is disodium;(3S)-3-[[(2S)-2-[[(1R,4R,7R,10R,13R,16R,19R,22R,27R)-27-[[(4R)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]oxybutanoate.

What is the SMILES notation for disodium;(3S)-3-[[(2S)-2-[[(1R,4R,7R,10R,13R,16R,19R,22R,27R)-27-[[(4R)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]oxybutanoate?

The canonical SMILES for disodium;(3S)-3-[[(2S)-2-[[(1R,4R,7R,10R,13R,16R,19R,22R,27R)-27-[[(4R)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]oxybutanoate is CCCCC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1OC[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H]2CCCOC([C@H](CCC(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(C)=O)=N2)C2=N[C@H](CCCO2)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](CO)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(C)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(N)=O.[Na+].[Na+].

What is the InChIKey of disodium;(3S)-3-[[(2S)-2-[[(1R,4R,7R,10R,13R,16R,19R,22R,27R)-27-[[(4R)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]oxybutanoate?

The InChIKey is IMPGFMAVUNXXOK-FESAAKISSA-L. The full InChI is InChI=1S/C102H134N24O27S2.2Na/c1-5-6-8-28-68(88(104)138)114-84(133)49-109-82(131)47-108-83(132)48-110-99(149)80-31-17-36-126(80)153-51-61(43-86(136)137)113-93(143)75(41-59-45-106-66-26-15-12-23-63(59)66)118-98(148)78-52-154-155-53-79(122-91(141)70-30-19-37-151-101(123-70)72(32-34-81(103)130)116-95(145)74(112-56(4)129)40-58-44-105-65-25-14-11-22-62(58)65)102-124-69(29-18-38-152-102)90(140)111-54(2)89(139)115-71(33-35-85(134)135)92(142)120-77(50-127)97(147)117-76(42-60-46-107-67-27-16-13-24-64(60)67)96(146)125-87(55(3)128)100(150)119-73(94(144)121-78)39-57-20-9-7-10-21-57;;/h7,9-16,20-27,44-46,54-55,61,68-80,87,105-107,127-128H,5-6,8,17-19,28-43,47-53H2,1-4H3,(H2,103,130)(H2,104,138)(H,108,132)(H,109,131)(H,110,149)(H,111,140)(H,112,129)(H,113,143)(H,114,133)(H,115,139)(H,116,145)(H,117,147)(H,118,148)(H,119,150)(H,120,142)(H,121,144)(H,122,141)(H,125,146)(H,134,135)(H,136,137);;/q;2*+1/p-2/t54-,55?,61+,68+,69-,70-,71-,72+,73-,74+,75+,76-,77-,78+,79+,80+,87-;;/m1../s1.

What are the key properties of disodium;(3S)-3-[[(2S)-2-[[(1R,4R,7R,10R,13R,16R,19R,22R,27R)-27-[[(4R)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]oxybutanoate?

disodium;(3S)-3-[[(2S)-2-[[(1R,4R,7R,10R,13R,16R,19R,22R,27R)-27-[[(4R)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]oxybutanoate has a molecular weight of 2236.43 g/mol, XLogP of -11.58, 44 rotatable bonds, 23 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(3S)-3-[[(2S)-2-[[(1R,4R,7R,10R,13R,16R,19R,22R,27R)-27-[[(4R)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]oxybutanoate is sourced from PubChem (CID 140552659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).