N-[(E)-1-[[12-(3-amino-3-oxopropyl)-3-[3-(diaminomethylideneamino)propyl]-6,21-bis(1-hydroxyethyl)-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanamide

C58H101N13O20 — CID 6438722

IUPACN-[(E)-1-[[12-(3-amino-3-oxopropyl)-3-[3-(diaminomethylideneamino)propyl]-6,21-bis(1-hydroxyethyl)-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanamide
SMILESC/C=C(/NC(=O)CC(CCCCCCCCCCC)OC1OC(CO)C(O)C(O)C1O)C(=O)NC1C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NCC(=O)N(C)C(C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)OC1C
InChIInChI=1S/C58H101N13O20/c1-9-11-12-13-14-15-16-17-18-20-34(90-57-49(81)48(80)47(79)39(29-72)91-57)26-41(76)65-35(10-2)52(84)70-45-33(7)89-56(88)37(21-19-24-62-58(60)61)67-55(87)46(32(6)74)71(8)43(78)28-64-50(82)36(22-23-40(59)75)66-42(77)27-63-51(83)38(25-30(3)4)68-53(85)44(31(5)73)69-54(45)86/h10,30-34,36-39,44-49,57,72-74,79-81H,9,11-29H2,1-8H3,(H2,59,75)(H,63,83)(H,64,82)(H,65,76)(H,66,77)(H,67,87)(H,68,85)(H,69,86)(H,70,84)(H4,60,61,62)/b35-10+
InChIKeyGMKUYPOKOFFZTR-KJRGEGHNSA-N
MW1300.52 g/mol
LogP-4.94
Rot. Bonds29

About N-[(E)-1-[[12-(3-amino-3-oxopropyl)-3-[3-(diaminomethylideneamino)propyl]-6,21-bis(1-hydroxyethyl)-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanamide

N-[(E)-1-[[12-(3-amino-3-oxopropyl)-3-[3-(diaminomethylideneamino)propyl]-6,21-bis(1-hydroxyethyl)-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanamide (PubChem CID 6438722) has the molecular formula C58H101N13O20 and a molecular weight of 1300.52 g/mol. Its IUPAC name is N-[(E)-1-[[12-(3-amino-3-oxopropyl)-3-[3-(diaminomethylideneamino)propyl]-6,21-bis(1-hydroxyethyl)-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanamide.

Molecular Properties

Compound NameN-[(E)-1-[[12-(3-amino-3-oxopropyl)-3-[3-(diaminomethylideneamino)propyl]-6,21-bis(1-hydroxyethyl)-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanamide
PubChem CID6438722
Molecular FormulaC58H101N13O20
Molecular Weight1300.52 g/mol
Exact Mass1299.73
IUPAC NameN-[(E)-1-[[12-(3-amino-3-oxopropyl)-3-[3-(diaminomethylideneamino)propyl]-6,21-bis(1-hydroxyethyl)-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanamide
SMILESC/C=C(/NC(=O)CC(CCCCCCCCCCC)OC1OC(CO)C(O)C(O)C1O)C(=O)NC1C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NCC(=O)N(C)C(C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)OC1C
InChIInChI=1S/C58H101N13O20/c1-9-11-12-13-14-15-16-17-18-20-34(90-57-49(81)48(80)47(79)39(29-72)91-57)26-41(76)65-35(10-2)52(84)70-45-33(7)89-56(88)37(21-19-24-62-58(60)61)67-55(87)46(32(6)74)71(8)43(78)28-64-50(82)36(22-23-40(59)75)66-42(77)27-63-51(83)38(25-30(3)4)68-53(85)44(31(5)73)69-54(45)86/h10,30-34,36-39,44-49,57,72-74,79-81H,9,11-29H2,1-8H3,(H2,59,75)(H,63,83)(H,64,82)(H,65,76)(H,66,77)(H,67,87)(H,68,85)(H,69,86)(H,70,84)(H4,60,61,62)/b35-10+
InChIKeyGMKUYPOKOFFZTR-KJRGEGHNSA-N
XLogP-4.94
TPSA526.74 Ų
H-Bond Donors17
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001300.52
LogP ≤ 5-4.94
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(E)-1-[[12-(3-amino-3-oxopropyl)-3-[3-(diaminomethylideneamino)propyl]-6,21-bis(1-hydroxyethyl)-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[[12-(3-amino-3-oxopropyl)-3-[3-(diaminomethylideneamino)propyl]-6,21-bis(1-hydroxyethyl)-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanamide?
The IUPAC name of N-[(E)-1-[[12-(3-amino-3-oxopropyl)-3-[3-(diaminomethylideneamino)propyl]-6,21-bis(1-hydroxyethyl)-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanamide (CID 6438722) is N-[(E)-1-[[12-(3-amino-3-oxopropyl)-3-[3-(diaminomethylideneamino)propyl]-6,21-bis(1-hydroxyethyl)-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanamide.
What is the SMILES notation for N-[(E)-1-[[12-(3-amino-3-oxopropyl)-3-[3-(diaminomethylideneamino)propyl]-6,21-bis(1-hydroxyethyl)-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanamide?
The canonical SMILES for N-[(E)-1-[[12-(3-amino-3-oxopropyl)-3-[3-(diaminomethylideneamino)propyl]-6,21-bis(1-hydroxyethyl)-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanamide is C/C=C(/NC(=O)CC(CCCCCCCCCCC)OC1OC(CO)C(O)C(O)C1O)C(=O)NC1C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NCC(=O)N(C)C(C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)OC1C.
What is the InChIKey of N-[(E)-1-[[12-(3-amino-3-oxopropyl)-3-[3-(diaminomethylideneamino)propyl]-6,21-bis(1-hydroxyethyl)-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanamide?
The InChIKey is GMKUYPOKOFFZTR-KJRGEGHNSA-N. The full InChI is InChI=1S/C58H101N13O20/c1-9-11-12-13-14-15-16-17-18-20-34(90-57-49(81)48(80)47(79)39(29-72)91-57)26-41(76)65-35(10-2)52(84)70-45-33(7)89-56(88)37(21-19-24-62-58(60)61)67-55(87)46(32(6)74)71(8)43(78)28-64-50(82)36(22-23-40(59)75)66-42(77)27-63-51(83)38(25-30(3)4)68-53(85)44(31(5)73)69-54(45)86/h10,30-34,36-39,44-49,57,72-74,79-81H,9,11-29H2,1-8H3,(H2,59,75)(H,63,83)(H,64,82)(H,65,76)(H,66,77)(H,67,87)(H,68,85)(H,69,86)(H,70,84)(H4,60,61,62)/b35-10+.
What are the key properties of N-[(E)-1-[[12-(3-amino-3-oxopropyl)-3-[3-(diaminomethylideneamino)propyl]-6,21-bis(1-hydroxyethyl)-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanamide?
N-[(E)-1-[[12-(3-amino-3-oxopropyl)-3-[3-(diaminomethylideneamino)propyl]-6,21-bis(1-hydroxyethyl)-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanamide has a molecular weight of 1300.52 g/mol, XLogP of -4.94, 29 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[[12-(3-amino-3-oxopropyl)-3-[3-(diaminomethylideneamino)propyl]-6,21-bis(1-hydroxyethyl)-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanamide is sourced from PubChem (CID 6438722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).