13-(3-amino-3-oxopropyl)-7-butan-2-yl-28-[[3-carboxy-2-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-19-(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid

C66H114N12O20 — CID 153274471

IUPAC13-(3-amino-3-oxopropyl)-7-butan-2-yl-28-[[3-carboxy-2-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-19-(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid
SMILESCCCCCCCC(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(C(=O)O)CC(=O)OC1C
InChIInChI=1S/C66H114N12O20/c1-15-17-18-19-20-21-40(80)29-51(82)68-42(24-33(3)4)57(87)73-47(30-52(83)84)62(92)78-55-39(14)98-53(85)31-48(66(96)97)75-64(94)54(38(13)16-2)77-61(91)46(28-37(11)12)70-56(86)41(22-23-50(67)81)69-58(88)43(25-34(5)6)72-63(93)49(32-79)76-60(90)44(26-35(7)8)71-59(89)45(27-36(9)10)74-65(55)95/h33-49,54-55,79-80H,15-32H2,1-14H3,(H2,67,81)(H,68,82)(H,69,88)(H,70,86)(H,71,89)(H,72,93)(H,73,87)(H,74,95)(H,75,94)(H,76,90)(H,77,91)(H,78,92)(H,83,84)(H,96,97)
InChIKeyZWQJLBMGBLZXCR-UHFFFAOYSA-N
MW1395.70 g/mol
LogP-0.14
Rot. Bonds32

About 13-(3-amino-3-oxopropyl)-7-butan-2-yl-28-[[3-carboxy-2-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-19-(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid

13-(3-amino-3-oxopropyl)-7-butan-2-yl-28-[[3-carboxy-2-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-19-(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid (PubChem CID 153274471) has the molecular formula C66H114N12O20 and a molecular weight of 1395.70 g/mol. Its IUPAC name is 13-(3-amino-3-oxopropyl)-7-butan-2-yl-28-[[3-carboxy-2-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-19-(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid.

Molecular Properties

Compound Name13-(3-amino-3-oxopropyl)-7-butan-2-yl-28-[[3-carboxy-2-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-19-(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid
PubChem CID153274471
Molecular FormulaC66H114N12O20
Molecular Weight1395.70 g/mol
Exact Mass1394.83
IUPAC Name13-(3-amino-3-oxopropyl)-7-butan-2-yl-28-[[3-carboxy-2-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-19-(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid
SMILESCCCCCCCC(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(C(=O)O)CC(=O)OC1C
InChIInChI=1S/C66H114N12O20/c1-15-17-18-19-20-21-40(80)29-51(82)68-42(24-33(3)4)57(87)73-47(30-52(83)84)62(92)78-55-39(14)98-53(85)31-48(66(96)97)75-64(94)54(38(13)16-2)77-61(91)46(28-37(11)12)70-56(86)41(22-23-50(67)81)69-58(88)43(25-34(5)6)72-63(93)49(32-79)76-60(90)44(26-35(7)8)71-59(89)45(27-36(9)10)74-65(55)95/h33-49,54-55,79-80H,15-32H2,1-14H3,(H2,67,81)(H,68,82)(H,69,88)(H,70,86)(H,71,89)(H,72,93)(H,73,87)(H,74,95)(H,75,94)(H,76,90)(H,77,91)(H,78,92)(H,83,84)(H,96,97)
InChIKeyZWQJLBMGBLZXCR-UHFFFAOYSA-N
XLogP-0.14
TPSA504.55 Ų
H-Bond Donors16
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001395.70
LogP ≤ 5-0.14
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 13-(3-amino-3-oxopropyl)-7-butan-2-yl-28-[[3-carboxy-2-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-19-(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(3-amino-3-oxopropyl)-7-butan-2-yl-28-[[3-carboxy-2-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-19-(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid?
The IUPAC name of 13-(3-amino-3-oxopropyl)-7-butan-2-yl-28-[[3-carboxy-2-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-19-(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid (CID 153274471) is 13-(3-amino-3-oxopropyl)-7-butan-2-yl-28-[[3-carboxy-2-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-19-(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid.
What is the SMILES notation for 13-(3-amino-3-oxopropyl)-7-butan-2-yl-28-[[3-carboxy-2-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-19-(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid?
The canonical SMILES for 13-(3-amino-3-oxopropyl)-7-butan-2-yl-28-[[3-carboxy-2-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-19-(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic 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(C(=O)O)CC(=O)OC1C.
What is the InChIKey of 13-(3-amino-3-oxopropyl)-7-butan-2-yl-28-[[3-carboxy-2-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-19-(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid?
The InChIKey is ZWQJLBMGBLZXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H114N12O20/c1-15-17-18-19-20-21-40(80)29-51(82)68-42(24-33(3)4)57(87)73-47(30-52(83)84)62(92)78-55-39(14)98-53(85)31-48(66(96)97)75-64(94)54(38(13)16-2)77-61(91)46(28-37(11)12)70-56(86)41(22-23-50(67)81)69-58(88)43(25-34(5)6)72-63(93)49(32-79)76-60(90)44(26-35(7)8)71-59(89)45(27-36(9)10)74-65(55)95/h33-49,54-55,79-80H,15-32H2,1-14H3,(H2,67,81)(H,68,82)(H,69,88)(H,70,86)(H,71,89)(H,72,93)(H,73,87)(H,74,95)(H,75,94)(H,76,90)(H,77,91)(H,78,92)(H,83,84)(H,96,97).
What are the key properties of 13-(3-amino-3-oxopropyl)-7-butan-2-yl-28-[[3-carboxy-2-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-19-(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid?
13-(3-amino-3-oxopropyl)-7-butan-2-yl-28-[[3-carboxy-2-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-19-(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid has a molecular weight of 1395.70 g/mol, XLogP of -0.14, 32 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-amino-3-oxopropyl)-7-butan-2-yl-28-[[3-carboxy-2-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-19-(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid is sourced from PubChem (CID 153274471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).