4-[[12-(3-amino-3-oxopropyl)-6-butan-2-yl-3-(2-carboxyethyl)-18-(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid

C67H116N12O20 — CID 156963708

About 4-[[12-(3-amino-3-oxopropyl)-6-butan-2-yl-3-(2-carboxyethyl)-18-(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid

4-[[12-(3-amino-3-oxopropyl)-6-butan-2-yl-3-(2-carboxyethyl)-18-(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 156963708) has the molecular formula C67H116N12O20 and a molecular weight of 1409.73 g/mol. Its IUPAC name is 4-[[12-(3-amino-3-oxopropyl)-6-butan-2-yl-3-(2-carboxyethyl)-18-(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[12-(3-amino-3-oxopropyl)-6-butan-2-yl-3-(2-carboxyethyl)-18-(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 156963708
• Molecular Formula: C67H116N12O20
• Molecular Weight: 1409.73 g/mol
• Exact Mass: 1408.84
• IUPAC Name: 4-[[12-(3-amino-3-oxopropyl)-6-butan-2-yl-3-(2-carboxyethyl)-18-(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-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)NC1C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)OC1C
• InChI: InChI=1S/C67H116N12O20/c1-15-17-18-19-20-21-41(81)31-52(83)69-44(26-34(3)4)58(89)75-49(32-54(86)87)63(94)79-56-40(14)99-67(98)43(23-25-53(84)85)71-65(96)55(39(13)16-2)78-62(93)48(30-38(11)12)72-57(88)42(22-24-51(68)82)70-59(90)45(27-35(5)6)74-64(95)50(33-80)77-61(92)46(28-36(7)8)73-60(91)47(29-37(9)10)76-66(56)97/h34-50,55-56,80-81H,15-33H2,1-14H3,(H2,68,82)(H,69,83)(H,70,90)(H,71,96)(H,72,88)(H,73,91)(H,74,95)(H,75,89)(H,76,97)(H,77,92)(H,78,93)(H,79,94)(H,84,85)(H,86,87)
• InChIKey: XUHRVZXFBWDCFB-UHFFFAOYSA-N
• XLogP: 0.25
• TPSA: 504.55 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1409.73
LogP ≤ 5	0.25
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-[[12-(3-amino-3-oxopropyl)-6-butan-2-yl-3-(2-carboxyethyl)-18-(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[12-(3-amino-3-oxopropyl)-6-butan-2-yl-3-(2-carboxyethyl)-18-(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 156963708) is 4-[[12-(3-amino-3-oxopropyl)-6-butan-2-yl-3-(2-carboxyethyl)-18-(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[12-(3-amino-3-oxopropyl)-6-butan-2-yl-3-(2-carboxyethyl)-18-(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[12-(3-amino-3-oxopropyl)-6-butan-2-yl-3-(2-carboxyethyl)-18-(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-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)NC1C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)OC1C.

What is the InChIKey of 4-[[12-(3-amino-3-oxopropyl)-6-butan-2-yl-3-(2-carboxyethyl)-18-(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is XUHRVZXFBWDCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H116N12O20/c1-15-17-18-19-20-21-41(81)31-52(83)69-44(26-34(3)4)58(89)75-49(32-54(86)87)63(94)79-56-40(14)99-67(98)43(23-25-53(84)85)71-65(96)55(39(13)16-2)78-62(93)48(30-38(11)12)72-57(88)42(22-24-51(68)82)70-59(90)45(27-35(5)6)74-64(95)50(33-80)77-61(92)46(28-36(7)8)73-60(91)47(29-37(9)10)76-66(56)97/h34-50,55-56,80-81H,15-33H2,1-14H3,(H2,68,82)(H,69,83)(H,70,90)(H,71,96)(H,72,88)(H,73,91)(H,74,95)(H,75,89)(H,76,97)(H,77,92)(H,78,93)(H,79,94)(H,84,85)(H,86,87).

What are the key properties of 4-[[12-(3-amino-3-oxopropyl)-6-butan-2-yl-3-(2-carboxyethyl)-18-(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid?

4-[[12-(3-amino-3-oxopropyl)-6-butan-2-yl-3-(2-carboxyethyl)-18-(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1409.73 g/mol, XLogP of 0.25, 34 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[12-(3-amino-3-oxopropyl)-6-butan-2-yl-3-(2-carboxyethyl)-18-(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 156963708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).