4-[[5-amino-1-[[1-[[1-[[5-amino-1-[[3-butan-2-yl-6-(hydroxymethyl)-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid

C66H115N13O19 — CID 163078987

About 4-[[5-amino-1-[[1-[[1-[[5-amino-1-[[3-butan-2-yl-6-(hydroxymethyl)-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid

4-[[5-amino-1-[[1-[[1-[[5-amino-1-[[3-butan-2-yl-6-(hydroxymethyl)-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 163078987) has the molecular formula C66H115N13O19 and a molecular weight of 1394.72 g/mol. Its IUPAC name is 4-[[5-amino-1-[[1-[[1-[[5-amino-1-[[3-butan-2-yl-6-(hydroxymethyl)-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[5-amino-1-[[1-[[1-[[5-amino-1-[[3-butan-2-yl-6-(hydroxymethyl)-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 163078987
• Molecular Formula: C66H115N13O19
• Molecular Weight: 1394.72 g/mol
• Exact Mass: 1393.84
• IUPAC Name: 4-[[5-amino-1-[[1-[[1-[[5-amino-1-[[3-butan-2-yl-6-(hydroxymethyl)-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid
• SMILES: CCCCCCCC(O)CC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC1COC(=O)C(C(C)CC)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC1=O)C(C)CC
• InChI: InChI=1S/C66H115N13O19/c1-14-17-18-19-20-21-40(81)30-52(84)69-43(26-34(4)5)58(89)74-47(31-53(85)86)62(93)71-42(23-25-51(68)83)57(88)78-54(38(12)15-2)65(96)75-46(29-37(10)11)59(90)70-41(22-24-50(67)82)56(87)77-49-33-98-66(97)55(39(13)16-3)79-63(94)48(32-80)76-61(92)45(28-36(8)9)72-60(91)44(27-35(6)7)73-64(49)95/h34-49,54-55,80-81H,14-33H2,1-13H3,(H2,67,82)(H2,68,83)(H,69,84)(H,70,90)(H,71,93)(H,72,91)(H,73,95)(H,74,89)(H,75,96)(H,76,92)(H,77,87)(H,78,88)(H,79,94)(H,85,86)
• InChIKey: WTINGRXDSLFUKC-UHFFFAOYSA-N
• XLogP: -0.74
• TPSA: 510.34 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	-0.74
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 4-[[5-amino-1-[[1-[[1-[[5-amino-1-[[3-butan-2-yl-6-(hydroxymethyl)-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[5-amino-1-[[1-[[1-[[5-amino-1-[[3-butan-2-yl-6-(hydroxymethyl)-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 163078987) is 4-[[5-amino-1-[[1-[[1-[[5-amino-1-[[3-butan-2-yl-6-(hydroxymethyl)-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[5-amino-1-[[1-[[1-[[5-amino-1-[[3-butan-2-yl-6-(hydroxymethyl)-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[5-amino-1-[[1-[[1-[[5-amino-1-[[3-butan-2-yl-6-(hydroxymethyl)-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid is CCCCCCCC(O)CC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC1COC(=O)C(C(C)CC)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC1=O)C(C)CC.

What is the InChIKey of 4-[[5-amino-1-[[1-[[1-[[5-amino-1-[[3-butan-2-yl-6-(hydroxymethyl)-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is WTINGRXDSLFUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H115N13O19/c1-14-17-18-19-20-21-40(81)30-52(84)69-43(26-34(4)5)58(89)74-47(31-53(85)86)62(93)71-42(23-25-51(68)83)57(88)78-54(38(12)15-2)65(96)75-46(29-37(10)11)59(90)70-41(22-24-50(67)82)56(87)77-49-33-98-66(97)55(39(13)16-3)79-63(94)48(32-80)76-61(92)45(28-36(8)9)72-60(91)44(27-35(6)7)73-64(49)95/h34-49,54-55,80-81H,14-33H2,1-13H3,(H2,67,82)(H2,68,83)(H,69,84)(H,70,90)(H,71,93)(H,72,91)(H,73,95)(H,74,89)(H,75,96)(H,76,92)(H,77,87)(H,78,88)(H,79,94)(H,85,86).

What are the key properties of 4-[[5-amino-1-[[1-[[1-[[5-amino-1-[[3-butan-2-yl-6-(hydroxymethyl)-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid?

4-[[5-amino-1-[[1-[[1-[[5-amino-1-[[3-butan-2-yl-6-(hydroxymethyl)-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1394.72 g/mol, XLogP of -0.74, 42 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-1-[[1-[[1-[[5-amino-1-[[3-butan-2-yl-6-(hydroxymethyl)-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 163078987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).