3-[(4R,7S,10S,13R,16S,19S,22R)-22-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-16-[(1-methylimidazol-4-yl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid

C61H81N19O13S2 — CID 25091602

About 3-[(4R,7S,10S,13R,16S,19S,22R)-22-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-16-[(1-methylimidazol-4-yl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid

3-[(4R,7S,10S,13R,16S,19S,22R)-22-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-16-[(1-methylimidazol-4-yl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid (PubChem CID 25091602) has the molecular formula C61H81N19O13S2 and a molecular weight of 1352.57 g/mol. Its IUPAC name is 3-[(4R,7S,10S,13R,16S,19S,22R)-22-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-16-[(1-methylimidazol-4-yl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4R,7S,10S,13R,16S,19S,22R)-22-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-16-[(1-methylimidazol-4-yl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid
• PubChem CID: 25091602
• Molecular Formula: C61H81N19O13S2
• Molecular Weight: 1352.57 g/mol
• Exact Mass: 1351.57
• IUPAC Name: 3-[(4R,7S,10S,13R,16S,19S,22R)-22-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-16-[(1-methylimidazol-4-yl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid
• SMILES: CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cn(C)cn2)NC(=O)[C@H](CCC(=O)O)NC1=O
• InChI: InChI=1S/C61H81N19O13S2/c1-33(81)71-44(25-35-16-18-38(82)19-17-35)55(89)72-42(15-9-23-68-61(65)66)53(87)79-49-31-95-94-30-48(51(62)85)78-57(91)46(26-36-28-69-40-13-7-6-12-39(36)40)76-52(86)41(14-8-22-67-60(63)64)73-56(90)45(24-34-10-4-3-5-11-34)75-58(92)47(27-37-29-80(2)32-70-37)77-54(88)43(74-59(49)93)20-21-50(83)84/h3-7,10-13,16-19,28-29,32,41-49,69,82H,8-9,14-15,20-27,30-31H2,1-2H3,(H2,62,85)(H,71,81)(H,72,89)(H,73,90)(H,74,93)(H,75,92)(H,76,86)(H,77,88)(H,78,91)(H,79,87)(H,83,84)(H4,63,64,67)(H4,65,66,68)/t41-,42-,43-,44-,45+,46-,47-,48-,49-/m0/s1
• InChIKey: GXRRJYPTCPLJSX-JYZGIZETSA-N
• XLogP: -2.89
• TPSA: 524.93 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1352.57
LogP ≤ 5	-2.89
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[(4R,7S,10S,13R,16S,19S,22R)-22-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-16-[(1-methylimidazol-4-yl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid?

The IUPAC name of 3-[(4R,7S,10S,13R,16S,19S,22R)-22-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-16-[(1-methylimidazol-4-yl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid (CID 25091602) is 3-[(4R,7S,10S,13R,16S,19S,22R)-22-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-16-[(1-methylimidazol-4-yl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid.

What is the SMILES notation for 3-[(4R,7S,10S,13R,16S,19S,22R)-22-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-16-[(1-methylimidazol-4-yl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid?

The canonical SMILES for 3-[(4R,7S,10S,13R,16S,19S,22R)-22-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-16-[(1-methylimidazol-4-yl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid is CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cn(C)cn2)NC(=O)[C@H](CCC(=O)O)NC1=O.

What is the InChIKey of 3-[(4R,7S,10S,13R,16S,19S,22R)-22-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-16-[(1-methylimidazol-4-yl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid?

The InChIKey is GXRRJYPTCPLJSX-JYZGIZETSA-N. The full InChI is InChI=1S/C61H81N19O13S2/c1-33(81)71-44(25-35-16-18-38(82)19-17-35)55(89)72-42(15-9-23-68-61(65)66)53(87)79-49-31-95-94-30-48(51(62)85)78-57(91)46(26-36-28-69-40-13-7-6-12-39(36)40)76-52(86)41(14-8-22-67-60(63)64)73-56(90)45(24-34-10-4-3-5-11-34)75-58(92)47(27-37-29-80(2)32-70-37)77-54(88)43(74-59(49)93)20-21-50(83)84/h3-7,10-13,16-19,28-29,32,41-49,69,82H,8-9,14-15,20-27,30-31H2,1-2H3,(H2,62,85)(H,71,81)(H,72,89)(H,73,90)(H,74,93)(H,75,92)(H,76,86)(H,77,88)(H,78,91)(H,79,87)(H,83,84)(H4,63,64,67)(H4,65,66,68)/t41-,42-,43-,44-,45+,46-,47-,48-,49-/m0/s1.

What are the key properties of 3-[(4R,7S,10S,13R,16S,19S,22R)-22-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-16-[(1-methylimidazol-4-yl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid?

3-[(4R,7S,10S,13R,16S,19S,22R)-22-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-16-[(1-methylimidazol-4-yl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid has a molecular weight of 1352.57 g/mol, XLogP of -2.89, 25 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,7S,10S,13R,16S,19S,22R)-22-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-16-[(1-methylimidazol-4-yl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid is sourced from PubChem (CID 25091602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).