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-methylpropanoyl)-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid

C65H96N16O17S — CID 85099484

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-methylpropanoyl)-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-methylpropanoyl)-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 85099484) has the molecular formula C65H96N16O17S and a molecular weight of 1405.64 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-methylpropanoyl)-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-methylpropanoyl)-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 85099484
• Molecular Formula: C65H96N16O17S
• Molecular Weight: 1405.64 g/mol
• Exact Mass: 1404.69
• 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-methylpropanoyl)-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)c1csc(C(=O)C(C)C)n1)C(=O)NCCCCC1NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)CC)NC(=O)C(CCCN)NC1=O
• InChI: InChI=1S/C65H96N16O17S/c1-9-35(7)51(80-56(90)41(21-22-49(83)84)73-57(91)42(25-33(3)4)74-62(96)47-31-99-65(79-47)53(87)34(5)6)63(97)69-24-15-14-19-39-54(88)71-40(20-16-23-66)55(89)81-52(36(8)10-2)64(98)78-43(26-37-17-12-11-13-18-37)58(92)75-44(27-38-30-68-32-70-38)59(93)77-46(29-50(85)86)61(95)76-45(28-48(67)82)60(94)72-39/h11-13,17-18,30-36,39-46,51-52H,9-10,14-16,19-29,66H2,1-8H3,(H2,67,82)(H,68,70)(H,69,97)(H,71,88)(H,72,94)(H,73,91)(H,74,96)(H,75,92)(H,76,95)(H,77,93)(H,78,98)(H,80,90)(H,81,89)(H,83,84)(H,85,86)
• InChIKey: AEZUVBIKLIFWMS-UHFFFAOYSA-N
• XLogP: -0.96
• TPSA: 522.45 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 34
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1405.64
LogP ≤ 5	-0.96
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-methylpropanoyl)-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-methylpropanoyl)-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid (CID 85099484) 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-methylpropanoyl)-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-methylpropanoyl)-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-methylpropanoyl)-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid is CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)c1csc(C(=O)C(C)C)n1)C(=O)NCCCCC1NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)CC)NC(=O)C(CCCN)NC1=O.

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-methylpropanoyl)-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is AEZUVBIKLIFWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H96N16O17S/c1-9-35(7)51(80-56(90)41(21-22-49(83)84)73-57(91)42(25-33(3)4)74-62(96)47-31-99-65(79-47)53(87)34(5)6)63(97)69-24-15-14-19-39-54(88)71-40(20-16-23-66)55(89)81-52(36(8)10-2)64(98)78-43(26-37-17-12-11-13-18-37)58(92)75-44(27-38-30-68-32-70-38)59(93)77-46(29-50(85)86)61(95)76-45(28-48(67)82)60(94)72-39/h11-13,17-18,30-36,39-46,51-52H,9-10,14-16,19-29,66H2,1-8H3,(H2,67,82)(H,68,70)(H,69,97)(H,71,88)(H,72,94)(H,73,91)(H,74,96)(H,75,92)(H,76,95)(H,77,93)(H,78,98)(H,80,90)(H,81,89)(H,83,84)(H,85,86).

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-methylpropanoyl)-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-methylpropanoyl)-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1405.64 g/mol, XLogP of -0.96, 34 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-methylpropanoyl)-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 85099484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).