3-[(14S,15S)-20-ethenyl-5-ethyl-4,9,12,15,19-pentamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),16,18-decaen-14-yl]-N-(5-hydroxypentyl)-N-methylpropanamide

C39H50N4O2 — CID 167085825

IUPAC3-[(14S,15S)-20-ethenyl-5-ethyl-4,9,12,15,19-pentamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),16,18-decaen-14-yl]-N-(5-hydroxypentyl)-N-methylpropanamide
SMILESC=Cc1c(C)c2cc3nc(c(C)c4cc(C)c(cc5cc(cc1[nH]2)C(C)=C5CC)[nH]4)[C@@H](CCC(=O)N(C)CCCCCO)[C@@H]3C
InChIInChI=1S/C39H50N4O2/c1-9-30-24(4)28-19-29(30)21-33-23(3)18-34(40-33)27(7)39-32(14-15-38(45)43(8)16-12-11-13-17-44)26(6)36(42-39)22-35-25(5)31(10-2)37(20-28)41-35/h10,18-22,26,32,40-41,44H,2,9,11-17H2,1,3-8H3/b28-20+,29-21+,33-21-,34-27-,35-22-,36-22-,37-20-,39-27-/t26-,32-/m0/s1
InChIKeyLBYUBVRVHXFYDX-ZXQNWOJASA-N
MW606.86 g/mol
LogP9.12
Rot. Bonds10

About 3-[(14S,15S)-20-ethenyl-5-ethyl-4,9,12,15,19-pentamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),16,18-decaen-14-yl]-N-(5-hydroxypentyl)-N-methylpropanamide

3-[(14S,15S)-20-ethenyl-5-ethyl-4,9,12,15,19-pentamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),16,18-decaen-14-yl]-N-(5-hydroxypentyl)-N-methylpropanamide (PubChem CID 167085825) has the molecular formula C39H50N4O2 and a molecular weight of 606.86 g/mol. Its IUPAC name is 3-[(14S,15S)-20-ethenyl-5-ethyl-4,9,12,15,19-pentamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),16,18-decaen-14-yl]-N-(5-hydroxypentyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-[(14S,15S)-20-ethenyl-5-ethyl-4,9,12,15,19-pentamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),16,18-decaen-14-yl]-N-(5-hydroxypentyl)-N-methylpropanamide
PubChem CID167085825
Molecular FormulaC39H50N4O2
Molecular Weight606.86 g/mol
Exact Mass606.39
IUPAC Name3-[(14S,15S)-20-ethenyl-5-ethyl-4,9,12,15,19-pentamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),16,18-decaen-14-yl]-N-(5-hydroxypentyl)-N-methylpropanamide
SMILESC=Cc1c(C)c2cc3nc(c(C)c4cc(C)c(cc5cc(cc1[nH]2)C(C)=C5CC)[nH]4)[C@@H](CCC(=O)N(C)CCCCCO)[C@@H]3C
InChIInChI=1S/C39H50N4O2/c1-9-30-24(4)28-19-29(30)21-33-23(3)18-34(40-33)27(7)39-32(14-15-38(45)43(8)16-12-11-13-17-44)26(6)36(42-39)22-35-25(5)31(10-2)37(20-28)41-35/h10,18-22,26,32,40-41,44H,2,9,11-17H2,1,3-8H3/b28-20+,29-21+,33-21-,34-27-,35-22-,36-22-,37-20-,39-27-/t26-,32-/m0/s1
InChIKeyLBYUBVRVHXFYDX-ZXQNWOJASA-N
XLogP9.12
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.86
LogP ≤ 59.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(14S,15S)-20-ethenyl-5-ethyl-4,9,12,15,19-pentamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),16,18-decaen-14-yl]-N-(5-hydroxypentyl)-N-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(14S,15S)-20-ethenyl-5-ethyl-4,9,12,15,19-pentamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),16,18-decaen-14-yl]-N-(5-hydroxypentyl)-N-methylpropanamide?
The IUPAC name of 3-[(14S,15S)-20-ethenyl-5-ethyl-4,9,12,15,19-pentamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),16,18-decaen-14-yl]-N-(5-hydroxypentyl)-N-methylpropanamide (CID 167085825) is 3-[(14S,15S)-20-ethenyl-5-ethyl-4,9,12,15,19-pentamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),16,18-decaen-14-yl]-N-(5-hydroxypentyl)-N-methylpropanamide.
What is the SMILES notation for 3-[(14S,15S)-20-ethenyl-5-ethyl-4,9,12,15,19-pentamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),16,18-decaen-14-yl]-N-(5-hydroxypentyl)-N-methylpropanamide?
The canonical SMILES for 3-[(14S,15S)-20-ethenyl-5-ethyl-4,9,12,15,19-pentamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),16,18-decaen-14-yl]-N-(5-hydroxypentyl)-N-methylpropanamide is C=Cc1c(C)c2cc3nc(c(C)c4cc(C)c(cc5cc(cc1[nH]2)C(C)=C5CC)[nH]4)[C@@H](CCC(=O)N(C)CCCCCO)[C@@H]3C.
What is the InChIKey of 3-[(14S,15S)-20-ethenyl-5-ethyl-4,9,12,15,19-pentamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),16,18-decaen-14-yl]-N-(5-hydroxypentyl)-N-methylpropanamide?
The InChIKey is LBYUBVRVHXFYDX-ZXQNWOJASA-N. The full InChI is InChI=1S/C39H50N4O2/c1-9-30-24(4)28-19-29(30)21-33-23(3)18-34(40-33)27(7)39-32(14-15-38(45)43(8)16-12-11-13-17-44)26(6)36(42-39)22-35-25(5)31(10-2)37(20-28)41-35/h10,18-22,26,32,40-41,44H,2,9,11-17H2,1,3-8H3/b28-20+,29-21+,33-21-,34-27-,35-22-,36-22-,37-20-,39-27-/t26-,32-/m0/s1.
What are the key properties of 3-[(14S,15S)-20-ethenyl-5-ethyl-4,9,12,15,19-pentamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),16,18-decaen-14-yl]-N-(5-hydroxypentyl)-N-methylpropanamide?
3-[(14S,15S)-20-ethenyl-5-ethyl-4,9,12,15,19-pentamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),16,18-decaen-14-yl]-N-(5-hydroxypentyl)-N-methylpropanamide has a molecular weight of 606.86 g/mol, XLogP of 9.12, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(14S,15S)-20-ethenyl-5-ethyl-4,9,12,15,19-pentamethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),16,18-decaen-14-yl]-N-(5-hydroxypentyl)-N-methylpropanamide is sourced from PubChem (CID 167085825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).