14-(2-amino-2-oxoethyl)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide

C38H56N12O13 — CID 123712144

IUPAC14-(2-amino-2-oxoethyl)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
SMILESCCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC(=O)CCC(C(=O)N(C)CC(=O)NCC(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O
InChIInChI=1S/C38H56N12O13/c1-4-19(2)33-37(62)46-22(9-11-26(39)52)34(59)48-25(14-27(40)53)35(60)47-23(38(63)50(3)18-32(58)44-16-30(56)42-15-28(41)54)10-12-29(55)43-17-31(57)45-24(36(61)49-33)13-20-5-7-21(51)8-6-20/h5-8,19,22-25,33,51H,4,9-18H2,1-3H3,(H2,39,52)(H2,40,53)(H2,41,54)(H,42,56)(H,43,55)(H,44,58)(H,45,57)(H,46,62)(H,47,60)(H,48,59)(H,49,61)
InChIKeyDQCKQNLKIYXCSW-UHFFFAOYSA-N
MW888.94 g/mol
LogP-6.37
Rot. Bonds16

About 14-(2-amino-2-oxoethyl)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide

14-(2-amino-2-oxoethyl)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide (PubChem CID 123712144) has the molecular formula C38H56N12O13 and a molecular weight of 888.94 g/mol. Its IUPAC name is 14-(2-amino-2-oxoethyl)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide.

Molecular Properties

Compound Name14-(2-amino-2-oxoethyl)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
PubChem CID123712144
Molecular FormulaC38H56N12O13
Molecular Weight888.94 g/mol
Exact Mass888.41
IUPAC Name14-(2-amino-2-oxoethyl)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
SMILESCCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC(=O)CCC(C(=O)N(C)CC(=O)NCC(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O
InChIInChI=1S/C38H56N12O13/c1-4-19(2)33-37(62)46-22(9-11-26(39)52)34(59)48-25(14-27(40)53)35(60)47-23(38(63)50(3)18-32(58)44-16-30(56)42-15-28(41)54)10-12-29(55)43-17-31(57)45-24(36(61)49-33)13-20-5-7-21(51)8-6-20/h5-8,19,22-25,33,51H,4,9-18H2,1-3H3,(H2,39,52)(H2,40,53)(H2,41,54)(H,42,56)(H,43,55)(H,44,58)(H,45,57)(H,46,62)(H,47,60)(H,48,59)(H,49,61)
InChIKeyDQCKQNLKIYXCSW-UHFFFAOYSA-N
XLogP-6.37
TPSA402.61 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.94
LogP ≤ 5-6.37
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Analyze 14-(2-amino-2-oxoethyl)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(2-amino-2-oxoethyl)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide?
The IUPAC name of 14-(2-amino-2-oxoethyl)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide (CID 123712144) is 14-(2-amino-2-oxoethyl)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide.
What is the SMILES notation for 14-(2-amino-2-oxoethyl)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide?
The canonical SMILES for 14-(2-amino-2-oxoethyl)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide is CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC(=O)CCC(C(=O)N(C)CC(=O)NCC(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O.
What is the InChIKey of 14-(2-amino-2-oxoethyl)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide?
The InChIKey is DQCKQNLKIYXCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N12O13/c1-4-19(2)33-37(62)46-22(9-11-26(39)52)34(59)48-25(14-27(40)53)35(60)47-23(38(63)50(3)18-32(58)44-16-30(56)42-15-28(41)54)10-12-29(55)43-17-31(57)45-24(36(61)49-33)13-20-5-7-21(51)8-6-20/h5-8,19,22-25,33,51H,4,9-18H2,1-3H3,(H2,39,52)(H2,40,53)(H2,41,54)(H,42,56)(H,43,55)(H,44,58)(H,45,57)(H,46,62)(H,47,60)(H,48,59)(H,49,61).
What are the key properties of 14-(2-amino-2-oxoethyl)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide?
14-(2-amino-2-oxoethyl)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide has a molecular weight of 888.94 g/mol, XLogP of -6.37, 16 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-amino-2-oxoethyl)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide is sourced from PubChem (CID 123712144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).