5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[6-butan-2-yl-3-(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-(hexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid

C66H115N13O19 — CID 169492214

About 5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[6-butan-2-yl-3-(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-(hexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid

5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[6-butan-2-yl-3-(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-(hexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 169492214) has the molecular formula C66H115N13O19 and a molecular weight of 1394.72 g/mol. Its IUPAC name is 5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[6-butan-2-yl-3-(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-(hexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[6-butan-2-yl-3-(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-(hexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 169492214
• Molecular Formula: C66H115N13O19
• Molecular Weight: 1394.72 g/mol
• Exact Mass: 1393.84
• IUPAC Name: 5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[6-butan-2-yl-3-(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-(hexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CCCCCC(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC1COC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC1=O)C(C)C
• InChI: InChI=1S/C66H115N13O19/c1-16-18-19-20-51(83)68-42(25-33(3)4)57(88)70-41(22-24-52(84)85)55(86)71-44(27-35(7)8)59(90)72-43(26-34(5)6)58(89)69-40(21-23-50(67)82)56(87)75-47(30-80)62(93)78-53(38(13)14)64(95)74-45(28-36(9)10)60(91)77-49-32-98-66(97)48(31-81)76-65(96)54(39(15)17-2)79-61(92)46(29-37(11)12)73-63(49)94/h33-49,53-54,80-81H,16-32H2,1-15H3,(H2,67,82)(H,68,83)(H,69,89)(H,70,88)(H,71,86)(H,72,90)(H,73,94)(H,74,95)(H,75,87)(H,76,96)(H,77,91)(H,78,93)(H,79,92)(H,84,85)
• InChIKey: FNLYNITZGTYZMG-UHFFFAOYSA-N
• XLogP: -1.01
• TPSA: 496.35 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1394.72
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[6-butan-2-yl-3-(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-(hexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[6-butan-2-yl-3-(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-(hexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 169492214) is 5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[6-butan-2-yl-3-(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-(hexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[6-butan-2-yl-3-(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-(hexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[6-butan-2-yl-3-(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-(hexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid is CCCCCC(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC1COC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC1=O)C(C)C.

What is the InChIKey of 5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[6-butan-2-yl-3-(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-(hexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is FNLYNITZGTYZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H115N13O19/c1-16-18-19-20-51(83)68-42(25-33(3)4)57(88)70-41(22-24-52(84)85)55(86)71-44(27-35(7)8)59(90)72-43(26-34(5)6)58(89)69-40(21-23-50(67)82)56(87)75-47(30-80)62(93)78-53(38(13)14)64(95)74-45(28-36(9)10)60(91)77-49-32-98-66(97)48(31-81)76-65(96)54(39(15)17-2)79-61(92)46(29-37(11)12)73-63(49)94/h33-49,53-54,80-81H,16-32H2,1-15H3,(H2,67,82)(H,68,83)(H,69,89)(H,70,88)(H,71,86)(H,72,90)(H,73,94)(H,74,95)(H,75,87)(H,76,96)(H,77,91)(H,78,93)(H,79,92)(H,84,85).

What are the key properties of 5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[6-butan-2-yl-3-(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-(hexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid?

5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[6-butan-2-yl-3-(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-(hexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1394.72 g/mol, XLogP of -1.01, 42 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[6-butan-2-yl-3-(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-(hexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 169492214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).