N-tert-butyl-2-[18-[1-(tert-butylamino)-1-oxopentan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanamide

C74H76N4O10 — CID 167320120

IUPACN-tert-butyl-2-[18-[1-(tert-butylamino)-1-oxopentan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanamide
SMILESCCCC(C(=O)NC(C)(C)C)N1C(=O)c2cc(Oc3cc(C)cc(C)c3)c3c4c(Oc5cc(C)cc(C)c5)cc5c6c(cc(Oc7cc(C)cc(C)c7)c(c7c(Oc8cc(C)cc(C)c8)cc(c2c37)C1=O)c64)C(=O)N(C(CCC)C(=O)NC(C)(C)C)C5=O
InChIInChI=1S/C74H76N4O10/c1-17-19-53(67(79)75-73(11,12)13)77-69(81)49-33-55(85-45-25-37(3)21-38(4)26-45)61-63-57(87-47-29-41(7)23-42(8)30-47)35-51-60-52(72(84)78(71(51)83)54(20-18-2)68(80)76-74(14,15)16)36-58(88-48-31-43(9)24-44(10)32-48)64(66(60)63)62-56(34-50(70(77)82)59(49)65(61)62)86-46-27-39(5)22-40(6)28-46/h21-36,53-54H,17-20H2,1-16H3,(H,75,79)(H,76,80)
InChIKeyJPCKFEDIOYCCHW-UHFFFAOYSA-N
MW1181.44 g/mol
LogP16.73
Rot. Bonds16

About N-tert-butyl-2-[18-[1-(tert-butylamino)-1-oxopentan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanamide

N-tert-butyl-2-[18-[1-(tert-butylamino)-1-oxopentan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanamide (PubChem CID 167320120) has the molecular formula C74H76N4O10 and a molecular weight of 1181.44 g/mol. Its IUPAC name is N-tert-butyl-2-[18-[1-(tert-butylamino)-1-oxopentan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[18-[1-(tert-butylamino)-1-oxopentan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanamide
PubChem CID167320120
Molecular FormulaC74H76N4O10
Molecular Weight1181.44 g/mol
Exact Mass1180.56
IUPAC NameN-tert-butyl-2-[18-[1-(tert-butylamino)-1-oxopentan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanamide
SMILESCCCC(C(=O)NC(C)(C)C)N1C(=O)c2cc(Oc3cc(C)cc(C)c3)c3c4c(Oc5cc(C)cc(C)c5)cc5c6c(cc(Oc7cc(C)cc(C)c7)c(c7c(Oc8cc(C)cc(C)c8)cc(c2c37)C1=O)c64)C(=O)N(C(CCC)C(=O)NC(C)(C)C)C5=O
InChIInChI=1S/C74H76N4O10/c1-17-19-53(67(79)75-73(11,12)13)77-69(81)49-33-55(85-45-25-37(3)21-38(4)26-45)61-63-57(87-47-29-41(7)23-42(8)30-47)35-51-60-52(72(84)78(71(51)83)54(20-18-2)68(80)76-74(14,15)16)36-58(88-48-31-43(9)24-44(10)32-48)64(66(60)63)62-56(34-50(70(77)82)59(49)65(61)62)86-46-27-39(5)22-40(6)28-46/h21-36,53-54H,17-20H2,1-16H3,(H,75,79)(H,76,80)
InChIKeyJPCKFEDIOYCCHW-UHFFFAOYSA-N
XLogP16.73
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001181.44
LogP ≤ 516.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-tert-butyl-2-[18-[1-(tert-butylamino)-1-oxopentan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[18-[1-(tert-butylamino)-1-oxopentan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanamide?
The IUPAC name of N-tert-butyl-2-[18-[1-(tert-butylamino)-1-oxopentan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanamide (CID 167320120) is N-tert-butyl-2-[18-[1-(tert-butylamino)-1-oxopentan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanamide.
What is the SMILES notation for N-tert-butyl-2-[18-[1-(tert-butylamino)-1-oxopentan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanamide?
The canonical SMILES for N-tert-butyl-2-[18-[1-(tert-butylamino)-1-oxopentan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanamide is CCCC(C(=O)NC(C)(C)C)N1C(=O)c2cc(Oc3cc(C)cc(C)c3)c3c4c(Oc5cc(C)cc(C)c5)cc5c6c(cc(Oc7cc(C)cc(C)c7)c(c7c(Oc8cc(C)cc(C)c8)cc(c2c37)C1=O)c64)C(=O)N(C(CCC)C(=O)NC(C)(C)C)C5=O.
What is the InChIKey of N-tert-butyl-2-[18-[1-(tert-butylamino)-1-oxopentan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanamide?
The InChIKey is JPCKFEDIOYCCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H76N4O10/c1-17-19-53(67(79)75-73(11,12)13)77-69(81)49-33-55(85-45-25-37(3)21-38(4)26-45)61-63-57(87-47-29-41(7)23-42(8)30-47)35-51-60-52(72(84)78(71(51)83)54(20-18-2)68(80)76-74(14,15)16)36-58(88-48-31-43(9)24-44(10)32-48)64(66(60)63)62-56(34-50(70(77)82)59(49)65(61)62)86-46-27-39(5)22-40(6)28-46/h21-36,53-54H,17-20H2,1-16H3,(H,75,79)(H,76,80).
What are the key properties of N-tert-butyl-2-[18-[1-(tert-butylamino)-1-oxopentan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanamide?
N-tert-butyl-2-[18-[1-(tert-butylamino)-1-oxopentan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanamide has a molecular weight of 1181.44 g/mol, XLogP of 16.73, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[18-[1-(tert-butylamino)-1-oxopentan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanamide is sourced from PubChem (CID 167320120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).