1-[3-[2-[2-[2-[2-[2-[(5S)-5-[[(2R,5S)-5-[[(2R)-6-[[(2R,5R)-5-[[(4R,7R)-8-[[(4R,7R)-7-[[(3R,4R,7S)-8-amino-7-(hydroxymethyl)-3-methyl-8-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-7-benzyl-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-1-hydroxy-6-methyl-3-oxoheptan-2-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

C98H156N18O29S — CID 159424601

About 1-[3-[2-[2-[2-[2-[2-[(5S)-5-[[(2R,5S)-5-[[(2R)-6-[[(2R,5R)-5-[[(4R,7R)-8-[[(4R,7R)-7-[[(3R,4R,7S)-8-amino-7-(hydroxymethyl)-3-methyl-8-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-7-benzyl-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-1-hydroxy-6-methyl-3-oxoheptan-2-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

1-[3-[2-[2-[2-[2-[2-[(5S)-5-[[(2R,5S)-5-[[(2R)-6-[[(2R,5R)-5-[[(4R,7R)-8-[[(4R,7R)-7-[[(3R,4R,7S)-8-amino-7-(hydroxymethyl)-3-methyl-8-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-7-benzyl-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-1-hydroxy-6-methyl-3-oxoheptan-2-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 159424601) has the molecular formula C98H156N18O29S and a molecular weight of 2082.49 g/mol. Its IUPAC name is 1-[3-[2-[2-[2-[2-[2-[(5S)-5-[[(2R,5S)-5-[[(2R)-6-[[(2R,5R)-5-[[(4R,7R)-8-[[(4R,7R)-7-[[(3R,4R,7S)-8-amino-7-(hydroxymethyl)-3-methyl-8-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-7-benzyl-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-1-hydroxy-6-methyl-3-oxoheptan-2-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

• Compound Name: 1-[3-[2-[2-[2-[2-[2-[(5S)-5-[[(2R,5S)-5-[[(2R)-6-[[(2R,5R)-5-[[(4R,7R)-8-[[(4R,7R)-7-[[(3R,4R,7S)-8-amino-7-(hydroxymethyl)-3-methyl-8-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-7-benzyl-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-1-hydroxy-6-methyl-3-oxoheptan-2-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
• PubChem CID: 159424601
• Molecular Formula: C98H156N18O29S
• Molecular Weight: 2082.49 g/mol
• Exact Mass: 2081.10
• IUPAC Name: 1-[3-[2-[2-[2-[2-[2-[(5S)-5-[[(2R,5S)-5-[[(2R)-6-[[(2R,5R)-5-[[(4R,7R)-8-[[(4R,7R)-7-[[(3R,4R,7S)-8-amino-7-(hydroxymethyl)-3-methyl-8-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-7-benzyl-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-1-hydroxy-6-methyl-3-oxoheptan-2-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
• SMILES: CC[C@@H](C)[C@@H](CC[C@@H](CO)C(N)=O)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)CCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O)C(C)C)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C98H156N18O29S/c1-9-62(8)73(26-25-66(56-117)89(99)129)111-90(130)64(20-15-31-106-96(100)101)49-81(122)75(24-17-33-108-98(104)105)112-92(132)67(47-63-18-11-10-12-19-63)51-83(124)76(46-59(2)3)113-91(131)65(21-16-32-107-97(102)103)50-82(123)77(48-68-55-109-74-23-14-13-22-70(68)74)110-86(126)28-27-80(121)78(57-118)114-94(134)72(61(6)7)53-84(125)79(58-119)115-93(133)71(60(4)5)52-69(120)29-34-139-36-38-141-40-42-143-44-45-144-43-41-142-39-37-140-35-30-88(128)145-116-87(127)54-85(95(116)135)146(136,137)138/h10-14,18-19,22-23,55,59-62,64-67,71-73,75-79,85,109,117-119H,9,15-17,20-21,24-54,56-58H2,1-8H3,(H2,99,129)(H,110,126)(H,111,130)(H,112,132)(H,113,131)(H,114,134)(H,115,133)(H4,100,101,106)(H4,102,103,107)(H4,104,105,108)(H,136,137,138)/t62-,64-,65-,66+,67-,71+,72+,73-,75-,76-,77-,78-,79-,85?/m1/s1
• InChIKey: LQEPKGFHTSOUBK-IFELCWMBSA-N
• XLogP: -0.13
• TPSA: 763.22 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 31
• Rotatable Bonds: 81
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2082.49
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-[2-[2-[2-[(5S)-5-[[(2R,5S)-5-[[(2R)-6-[[(2R,5R)-5-[[(4R,7R)-8-[[(4R,7R)-7-[[(3R,4R,7S)-8-amino-7-(hydroxymethyl)-3-methyl-8-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-7-benzyl-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-1-hydroxy-6-methyl-3-oxoheptan-2-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

The IUPAC name of 1-[3-[2-[2-[2-[2-[2-[(5S)-5-[[(2R,5S)-5-[[(2R)-6-[[(2R,5R)-5-[[(4R,7R)-8-[[(4R,7R)-7-[[(3R,4R,7S)-8-amino-7-(hydroxymethyl)-3-methyl-8-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-7-benzyl-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-1-hydroxy-6-methyl-3-oxoheptan-2-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (CID 159424601) is 1-[3-[2-[2-[2-[2-[2-[(5S)-5-[[(2R,5S)-5-[[(2R)-6-[[(2R,5R)-5-[[(4R,7R)-8-[[(4R,7R)-7-[[(3R,4R,7S)-8-amino-7-(hydroxymethyl)-3-methyl-8-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-7-benzyl-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-1-hydroxy-6-methyl-3-oxoheptan-2-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

What is the SMILES notation for 1-[3-[2-[2-[2-[2-[2-[(5S)-5-[[(2R,5S)-5-[[(2R)-6-[[(2R,5R)-5-[[(4R,7R)-8-[[(4R,7R)-7-[[(3R,4R,7S)-8-amino-7-(hydroxymethyl)-3-methyl-8-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-7-benzyl-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-1-hydroxy-6-methyl-3-oxoheptan-2-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

The canonical SMILES for 1-[3-[2-[2-[2-[2-[2-[(5S)-5-[[(2R,5S)-5-[[(2R)-6-[[(2R,5R)-5-[[(4R,7R)-8-[[(4R,7R)-7-[[(3R,4R,7S)-8-amino-7-(hydroxymethyl)-3-methyl-8-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-7-benzyl-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-1-hydroxy-6-methyl-3-oxoheptan-2-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is CC[C@@H](C)[C@@H](CC[C@@H](CO)C(N)=O)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)CCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O)C(C)C)C(C)C)Cc1ccccc1.

What is the InChIKey of 1-[3-[2-[2-[2-[2-[2-[(5S)-5-[[(2R,5S)-5-[[(2R)-6-[[(2R,5R)-5-[[(4R,7R)-8-[[(4R,7R)-7-[[(3R,4R,7S)-8-amino-7-(hydroxymethyl)-3-methyl-8-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-7-benzyl-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-1-hydroxy-6-methyl-3-oxoheptan-2-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

The InChIKey is LQEPKGFHTSOUBK-IFELCWMBSA-N. The full InChI is InChI=1S/C98H156N18O29S/c1-9-62(8)73(26-25-66(56-117)89(99)129)111-90(130)64(20-15-31-106-96(100)101)49-81(122)75(24-17-33-108-98(104)105)112-92(132)67(47-63-18-11-10-12-19-63)51-83(124)76(46-59(2)3)113-91(131)65(21-16-32-107-97(102)103)50-82(123)77(48-68-55-109-74-23-14-13-22-70(68)74)110-86(126)28-27-80(121)78(57-118)114-94(134)72(61(6)7)53-84(125)79(58-119)115-93(133)71(60(4)5)52-69(120)29-34-139-36-38-141-40-42-143-44-45-144-43-41-142-39-37-140-35-30-88(128)145-116-87(127)54-85(95(116)135)146(136,137)138/h10-14,18-19,22-23,55,59-62,64-67,71-73,75-79,85,109,117-119H,9,15-17,20-21,24-54,56-58H2,1-8H3,(H2,99,129)(H,110,126)(H,111,130)(H,112,132)(H,113,131)(H,114,134)(H,115,133)(H4,100,101,106)(H4,102,103,107)(H4,104,105,108)(H,136,137,138)/t62-,64-,65-,66+,67-,71+,72+,73-,75-,76-,77-,78-,79-,85?/m1/s1.

What are the key properties of 1-[3-[2-[2-[2-[2-[2-[(5S)-5-[[(2R,5S)-5-[[(2R)-6-[[(2R,5R)-5-[[(4R,7R)-8-[[(4R,7R)-7-[[(3R,4R,7S)-8-amino-7-(hydroxymethyl)-3-methyl-8-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-7-benzyl-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-1-hydroxy-6-methyl-3-oxoheptan-2-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

1-[3-[2-[2-[2-[2-[2-[(5S)-5-[[(2R,5S)-5-[[(2R)-6-[[(2R,5R)-5-[[(4R,7R)-8-[[(4R,7R)-7-[[(3R,4R,7S)-8-amino-7-(hydroxymethyl)-3-methyl-8-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-7-benzyl-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-1-hydroxy-6-methyl-3-oxoheptan-2-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 2082.49 g/mol, XLogP of -0.13, 81 rotatable bonds, 18 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[2-[2-[2-[2-[(5S)-5-[[(2R,5S)-5-[[(2R)-6-[[(2R,5R)-5-[[(4R,7R)-8-[[(4R,7R)-7-[[(3R,4R,7S)-8-amino-7-(hydroxymethyl)-3-methyl-8-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-7-benzyl-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(1H-indol-3-yl)-3-oxooctan-2-yl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-1-hydroxy-6-methyl-3-oxoheptan-2-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 159424601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).