5-[[1-[4-[20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-butan-2-yl-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[4-methyl-2-[[2-(2-methylbutanoyl)-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid

C66H98N16O17S — CID 162882231

About 5-[[1-[4-[20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-butan-2-yl-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[4-methyl-2-[[2-(2-methylbutanoyl)-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid

5-[[1-[4-[20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-butan-2-yl-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[4-methyl-2-[[2-(2-methylbutanoyl)-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 162882231) has the molecular formula C66H98N16O17S and a molecular weight of 1419.67 g/mol. Its IUPAC name is 5-[[1-[4-[20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-butan-2-yl-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[4-methyl-2-[[2-(2-methylbutanoyl)-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[4-[20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-butan-2-yl-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[4-methyl-2-[[2-(2-methylbutanoyl)-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 162882231
• Molecular Formula: C66H98N16O17S
• Molecular Weight: 1419.67 g/mol
• Exact Mass: 1418.70
• IUPAC Name: 5-[[1-[4-[20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-butan-2-yl-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[4-methyl-2-[[2-(2-methylbutanoyl)-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)C(=O)c1nc(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NCCCCC2NC(=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)cs1
• InChI: InChI=1S/C66H98N16O17S/c1-9-35(6)52(81-57(91)42(22-23-50(84)85)74-58(92)43(26-34(4)5)75-63(97)48-32-100-66(80-48)54(88)37(8)11-3)64(98)70-25-16-15-20-40-55(89)72-41(21-17-24-67)56(90)82-53(36(7)10-2)65(99)79-44(27-38-18-13-12-14-19-38)59(93)76-45(28-39-31-69-33-71-39)60(94)78-47(30-51(86)87)62(96)77-46(29-49(68)83)61(95)73-40/h12-14,18-19,31-37,40-47,52-53H,9-11,15-17,20-30,67H2,1-8H3,(H2,68,83)(H,69,71)(H,70,98)(H,72,89)(H,73,95)(H,74,92)(H,75,97)(H,76,93)(H,77,96)(H,78,94)(H,79,99)(H,81,91)(H,82,90)(H,84,85)(H,86,87)
• InChIKey: ABQNCKJDMKENIG-UHFFFAOYSA-N
• XLogP: -0.57
• TPSA: 522.45 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 35
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1419.67
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[1-[4-[20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-butan-2-yl-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[4-methyl-2-[[2-(2-methylbutanoyl)-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid (CID 162882231) is 5-[[1-[4-[20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-butan-2-yl-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[4-methyl-2-[[2-(2-methylbutanoyl)-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[[1-[4-[20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-butan-2-yl-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[4-methyl-2-[[2-(2-methylbutanoyl)-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid is CCC(C)C(=O)c1nc(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NCCCCC2NC(=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)cs1.

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

The InChIKey is ABQNCKJDMKENIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H98N16O17S/c1-9-35(6)52(81-57(91)42(22-23-50(84)85)74-58(92)43(26-34(4)5)75-63(97)48-32-100-66(80-48)54(88)37(8)11-3)64(98)70-25-16-15-20-40-55(89)72-41(21-17-24-67)56(90)82-53(36(7)10-2)65(99)79-44(27-38-18-13-12-14-19-38)59(93)76-45(28-39-31-69-33-71-39)60(94)78-47(30-51(86)87)62(96)77-46(29-49(68)83)61(95)73-40/h12-14,18-19,31-37,40-47,52-53H,9-11,15-17,20-30,67H2,1-8H3,(H2,68,83)(H,69,71)(H,70,98)(H,72,89)(H,73,95)(H,74,92)(H,75,97)(H,76,93)(H,77,96)(H,78,94)(H,79,99)(H,81,91)(H,82,90)(H,84,85)(H,86,87).

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

5-[[1-[4-[20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-butan-2-yl-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[4-methyl-2-[[2-(2-methylbutanoyl)-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1419.67 g/mol, XLogP of -0.57, 35 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[4-[20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-butan-2-yl-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[4-methyl-2-[[2-(2-methylbutanoyl)-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 162882231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).