4-[[2-[[2-(1-amino-2-methylpent-4-enyl)-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[1-[[3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-butan-2-yl-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxohex-5-en-2-yl]amino]-5-oxopentanoic acid

C68H103N17O16S — CID 88855919

About 4-[[2-[[2-(1-amino-2-methylpent-4-enyl)-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[1-[[3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-butan-2-yl-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxohex-5-en-2-yl]amino]-5-oxopentanoic acid

4-[[2-[[2-(1-amino-2-methylpent-4-enyl)-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[1-[[3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-butan-2-yl-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxohex-5-en-2-yl]amino]-5-oxopentanoic acid (PubChem CID 88855919) has the molecular formula C68H103N17O16S and a molecular weight of 1446.74 g/mol. Its IUPAC name is 4-[[2-[[2-(1-amino-2-methylpent-4-enyl)-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[1-[[3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-butan-2-yl-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxohex-5-en-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-(1-amino-2-methylpent-4-enyl)-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[1-[[3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-butan-2-yl-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxohex-5-en-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 88855919
• Molecular Formula: C68H103N17O16S
• Molecular Weight: 1446.74 g/mol
• Exact Mass: 1445.75
• IUPAC Name: 4-[[2-[[2-(1-amino-2-methylpent-4-enyl)-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[1-[[3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-butan-2-yl-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxohex-5-en-2-yl]amino]-5-oxopentanoic acid
• SMILES: C=CCC(C)C(N)C1=NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC2CCCCNC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(Cc3cnc[nH]3)NC(=O)C(Cc3ccccc3)NC(=O)C(C(C)CC)NC(=O)C(CCCN)NC2=O)C(C)CC=C)CS1
• InChI: InChI=1S/C68H103N17O16S/c1-9-18-38(7)54(71)68-83-50(34-102-68)65(99)78-45(28-36(4)5)61(95)76-44(24-25-52(87)88)60(94)85-56(39(8)19-10-2)67(101)77-42-22-15-16-27-73-57(91)48(31-51(70)86)80-64(98)49(32-53(89)90)81-63(97)47(30-41-33-72-35-74-41)79-62(96)46(29-40-20-13-12-14-21-40)82-66(100)55(37(6)11-3)84-59(93)43(23-17-26-69)75-58(42)92/h9-10,12-14,20-21,33,35-39,42-50,54-56H,1-2,11,15-19,22-32,34,69,71H2,3-8H3,(H2,70,86)(H,72,74)(H,73,91)(H,75,92)(H,76,95)(H,77,101)(H,78,99)(H,79,96)(H,80,98)(H,81,97)(H,82,100)(H,84,93)(H,85,94)(H,87,88)(H,89,90)
• InChIKey: SUZCSTIJMAXPDU-UHFFFAOYSA-N
• XLogP: -1.35
• TPSA: 530.87 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1446.74
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-(1-amino-2-methylpent-4-enyl)-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[1-[[3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-butan-2-yl-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxohex-5-en-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[[2-(1-amino-2-methylpent-4-enyl)-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[1-[[3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-butan-2-yl-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxohex-5-en-2-yl]amino]-5-oxopentanoic acid (CID 88855919) is 4-[[2-[[2-(1-amino-2-methylpent-4-enyl)-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[1-[[3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-butan-2-yl-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxohex-5-en-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[[2-(1-amino-2-methylpent-4-enyl)-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[1-[[3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-butan-2-yl-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxohex-5-en-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[[2-(1-amino-2-methylpent-4-enyl)-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[1-[[3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-butan-2-yl-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxohex-5-en-2-yl]amino]-5-oxopentanoic acid is C=CCC(C)C(N)C1=NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC2CCCCNC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(Cc3cnc[nH]3)NC(=O)C(Cc3ccccc3)NC(=O)C(C(C)CC)NC(=O)C(CCCN)NC2=O)C(C)CC=C)CS1.

What is the InChIKey of 4-[[2-[[2-(1-amino-2-methylpent-4-enyl)-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[1-[[3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-butan-2-yl-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxohex-5-en-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is SUZCSTIJMAXPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H103N17O16S/c1-9-18-38(7)54(71)68-83-50(34-102-68)65(99)78-45(28-36(4)5)61(95)76-44(24-25-52(87)88)60(94)85-56(39(8)19-10-2)67(101)77-42-22-15-16-27-73-57(91)48(31-51(70)86)80-64(98)49(32-53(89)90)81-63(97)47(30-41-33-72-35-74-41)79-62(96)46(29-40-20-13-12-14-21-40)82-66(100)55(37(6)11-3)84-59(93)43(23-17-26-69)75-58(42)92/h9-10,12-14,20-21,33,35-39,42-50,54-56H,1-2,11,15-19,22-32,34,69,71H2,3-8H3,(H2,70,86)(H,72,74)(H,73,91)(H,75,92)(H,76,95)(H,77,101)(H,78,99)(H,79,96)(H,80,98)(H,81,97)(H,82,100)(H,84,93)(H,85,94)(H,87,88)(H,89,90).

What are the key properties of 4-[[2-[[2-(1-amino-2-methylpent-4-enyl)-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[1-[[3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-butan-2-yl-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxohex-5-en-2-yl]amino]-5-oxopentanoic acid?

4-[[2-[[2-(1-amino-2-methylpent-4-enyl)-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[1-[[3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-butan-2-yl-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxohex-5-en-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1446.74 g/mol, XLogP of -1.35, 33 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-(1-amino-2-methylpent-4-enyl)-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[1-[[3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-butan-2-yl-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxohex-5-en-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 88855919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).