N-cyclopentyl-2-[7-[6-(7,7-diethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-4-methylhexyl]-7-ethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl]acetamide

C52H63N9O3 — CID 143412854

IUPACN-cyclopentyl-2-[7-[6-(7,7-diethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-4-methylhexyl]-7-ethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl]acetamide
SMILESCCC1(CC)C(=O)N(CCC(C)CCCC2(CC)C(=O)N(CC(=O)NC3CCCC3)c3cc4c5c([nH]c4cc32)-c2[nH]ncc2CCC5)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C52H63N9O3/c1-5-51(6-2)38-25-40-36(34-18-10-14-31-27-53-58-45(31)47(34)56-40)23-42(38)60(49(51)63)22-20-30(4)13-12-21-52(7-3)39-26-41-37(35-19-11-15-32-28-54-59-46(32)48(35)57-41)24-43(39)61(50(52)64)29-44(62)55-33-16-8-9-17-33/h23-28,30,33,56-57H,5-22,29H2,1-4H3,(H,53,58)(H,54,59)(H,55,62)
InChIKeyVTMPEODQJIKPFQ-UHFFFAOYSA-N
MW862.14 g/mol
LogP9.76
Rot. Bonds13

About N-cyclopentyl-2-[7-[6-(7,7-diethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-4-methylhexyl]-7-ethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl]acetamide

N-cyclopentyl-2-[7-[6-(7,7-diethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-4-methylhexyl]-7-ethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl]acetamide (PubChem CID 143412854) has the molecular formula C52H63N9O3 and a molecular weight of 862.14 g/mol. Its IUPAC name is N-cyclopentyl-2-[7-[6-(7,7-diethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-4-methylhexyl]-7-ethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[7-[6-(7,7-diethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-4-methylhexyl]-7-ethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl]acetamide
PubChem CID143412854
Molecular FormulaC52H63N9O3
Molecular Weight862.14 g/mol
Exact Mass861.51
IUPAC NameN-cyclopentyl-2-[7-[6-(7,7-diethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-4-methylhexyl]-7-ethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl]acetamide
SMILESCCC1(CC)C(=O)N(CCC(C)CCCC2(CC)C(=O)N(CC(=O)NC3CCCC3)c3cc4c5c([nH]c4cc32)-c2[nH]ncc2CCC5)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C52H63N9O3/c1-5-51(6-2)38-25-40-36(34-18-10-14-31-27-53-58-45(31)47(34)56-40)23-42(38)60(49(51)63)22-20-30(4)13-12-21-52(7-3)39-26-41-37(35-19-11-15-32-28-54-59-46(32)48(35)57-41)24-43(39)61(50(52)64)29-44(62)55-33-16-8-9-17-33/h23-28,30,33,56-57H,5-22,29H2,1-4H3,(H,53,58)(H,54,59)(H,55,62)
InChIKeyVTMPEODQJIKPFQ-UHFFFAOYSA-N
XLogP9.76
TPSA158.66 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.14
LogP ≤ 59.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze N-cyclopentyl-2-[7-[6-(7,7-diethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-4-methylhexyl]-7-ethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[7-[6-(7,7-diethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-4-methylhexyl]-7-ethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl]acetamide?
The IUPAC name of N-cyclopentyl-2-[7-[6-(7,7-diethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-4-methylhexyl]-7-ethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl]acetamide (CID 143412854) is N-cyclopentyl-2-[7-[6-(7,7-diethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-4-methylhexyl]-7-ethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl]acetamide.
What is the SMILES notation for N-cyclopentyl-2-[7-[6-(7,7-diethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-4-methylhexyl]-7-ethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl]acetamide?
The canonical SMILES for N-cyclopentyl-2-[7-[6-(7,7-diethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-4-methylhexyl]-7-ethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl]acetamide is CCC1(CC)C(=O)N(CCC(C)CCCC2(CC)C(=O)N(CC(=O)NC3CCCC3)c3cc4c5c([nH]c4cc32)-c2[nH]ncc2CCC5)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.
What is the InChIKey of N-cyclopentyl-2-[7-[6-(7,7-diethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-4-methylhexyl]-7-ethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl]acetamide?
The InChIKey is VTMPEODQJIKPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H63N9O3/c1-5-51(6-2)38-25-40-36(34-18-10-14-31-27-53-58-45(31)47(34)56-40)23-42(38)60(49(51)63)22-20-30(4)13-12-21-52(7-3)39-26-41-37(35-19-11-15-32-28-54-59-46(32)48(35)57-41)24-43(39)61(50(52)64)29-44(62)55-33-16-8-9-17-33/h23-28,30,33,56-57H,5-22,29H2,1-4H3,(H,53,58)(H,54,59)(H,55,62).
What are the key properties of N-cyclopentyl-2-[7-[6-(7,7-diethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-4-methylhexyl]-7-ethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl]acetamide?
N-cyclopentyl-2-[7-[6-(7,7-diethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-4-methylhexyl]-7-ethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl]acetamide has a molecular weight of 862.14 g/mol, XLogP of 9.76, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[7-[6-(7,7-diethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-4-methylhexyl]-7-ethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl]acetamide is sourced from PubChem (CID 143412854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).