(4S,7R,12R,15S,25S,28R,33R,36S)-4,15,25,36-tetra(propan-2-yl)-3,6,13,16,24,27,34,37-octazapentacyclo[37.3.1.118,22.07,12.028,33]tetratetraconta-1(43),18(44),19,21,39,41-hexaene-5,14,26,35-tetrone

C48H76N8O4 — CID 102412577

IUPAC(4S,7R,12R,15S,25S,28R,33R,36S)-4,15,25,36-tetra(propan-2-yl)-3,6,13,16,24,27,34,37-octazapentacyclo[37.3.1.118,22.07,12.028,33]tetratetraconta-1(43),18(44),19,21,39,41-hexaene-5,14,26,35-tetrone
SMILESCC(C)[C@@H]1NCc2cccc(c2)CN[C@@H](C(C)C)C(=O)N[C@@H]2CCCC[C@H]2NC(=O)[C@H](C(C)C)NCc2cccc(c2)CN[C@@H](C(C)C)C(=O)N[C@@H]2CCCC[C@H]2NC1=O
InChIInChI=1S/C48H76N8O4/c1-29(2)41-45(57)53-37-19-9-10-20-38(37)54-46(58)42(30(3)4)51-27-35-17-14-18-36(24-35)28-52-44(32(7)8)48(60)56-40-22-12-11-21-39(40)55-47(59)43(31(5)6)50-26-34-16-13-15-33(23-34)25-49-41/h13-18,23-24,29-32,37-44,49-52H,9-12,19-22,25-28H2,1-8H3,(H,53,57)(H,54,58)(H,55,59)(H,56,60)/t37-,38-,39-,40-,41+,42+,43+,44+/m1/s1
InChIKeyIIJOJCIRBZNLCN-MSKABVCDSA-N
MW829.19 g/mol
LogP4.94
Rot. Bonds4

About (4S,7R,12R,15S,25S,28R,33R,36S)-4,15,25,36-tetra(propan-2-yl)-3,6,13,16,24,27,34,37-octazapentacyclo[37.3.1.118,22.07,12.028,33]tetratetraconta-1(43),18(44),19,21,39,41-hexaene-5,14,26,35-tetrone

(4S,7R,12R,15S,25S,28R,33R,36S)-4,15,25,36-tetra(propan-2-yl)-3,6,13,16,24,27,34,37-octazapentacyclo[37.3.1.118,22.07,12.028,33]tetratetraconta-1(43),18(44),19,21,39,41-hexaene-5,14,26,35-tetrone (PubChem CID 102412577) has the molecular formula C48H76N8O4 and a molecular weight of 829.19 g/mol. Its IUPAC name is (4S,7R,12R,15S,25S,28R,33R,36S)-4,15,25,36-tetra(propan-2-yl)-3,6,13,16,24,27,34,37-octazapentacyclo[37.3.1.118,22.07,12.028,33]tetratetraconta-1(43),18(44),19,21,39,41-hexaene-5,14,26,35-tetrone.

Molecular Properties

Compound Name(4S,7R,12R,15S,25S,28R,33R,36S)-4,15,25,36-tetra(propan-2-yl)-3,6,13,16,24,27,34,37-octazapentacyclo[37.3.1.118,22.07,12.028,33]tetratetraconta-1(43),18(44),19,21,39,41-hexaene-5,14,26,35-tetrone
PubChem CID102412577
Molecular FormulaC48H76N8O4
Molecular Weight829.19 g/mol
Exact Mass828.60
IUPAC Name(4S,7R,12R,15S,25S,28R,33R,36S)-4,15,25,36-tetra(propan-2-yl)-3,6,13,16,24,27,34,37-octazapentacyclo[37.3.1.118,22.07,12.028,33]tetratetraconta-1(43),18(44),19,21,39,41-hexaene-5,14,26,35-tetrone
SMILESCC(C)[C@@H]1NCc2cccc(c2)CN[C@@H](C(C)C)C(=O)N[C@@H]2CCCC[C@H]2NC(=O)[C@H](C(C)C)NCc2cccc(c2)CN[C@@H](C(C)C)C(=O)N[C@@H]2CCCC[C@H]2NC1=O
InChIInChI=1S/C48H76N8O4/c1-29(2)41-45(57)53-37-19-9-10-20-38(37)54-46(58)42(30(3)4)51-27-35-17-14-18-36(24-35)28-52-44(32(7)8)48(60)56-40-22-12-11-21-39(40)55-47(59)43(31(5)6)50-26-34-16-13-15-33(23-34)25-49-41/h13-18,23-24,29-32,37-44,49-52H,9-12,19-22,25-28H2,1-8H3,(H,53,57)(H,54,58)(H,55,59)(H,56,60)/t37-,38-,39-,40-,41+,42+,43+,44+/m1/s1
InChIKeyIIJOJCIRBZNLCN-MSKABVCDSA-N
XLogP4.94
TPSA164.52 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.19
LogP ≤ 54.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (4S,7R,12R,15S,25S,28R,33R,36S)-4,15,25,36-tetra(propan-2-yl)-3,6,13,16,24,27,34,37-octazapentacyclo[37.3.1.118,22.07,12.028,33]tetratetraconta-1(43),18(44),19,21,39,41-hexaene-5,14,26,35-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,12R,15S,25S,28R,33R,36S)-4,15,25,36-tetra(propan-2-yl)-3,6,13,16,24,27,34,37-octazapentacyclo[37.3.1.118,22.07,12.028,33]tetratetraconta-1(43),18(44),19,21,39,41-hexaene-5,14,26,35-tetrone?
The IUPAC name of (4S,7R,12R,15S,25S,28R,33R,36S)-4,15,25,36-tetra(propan-2-yl)-3,6,13,16,24,27,34,37-octazapentacyclo[37.3.1.118,22.07,12.028,33]tetratetraconta-1(43),18(44),19,21,39,41-hexaene-5,14,26,35-tetrone (CID 102412577) is (4S,7R,12R,15S,25S,28R,33R,36S)-4,15,25,36-tetra(propan-2-yl)-3,6,13,16,24,27,34,37-octazapentacyclo[37.3.1.118,22.07,12.028,33]tetratetraconta-1(43),18(44),19,21,39,41-hexaene-5,14,26,35-tetrone.
What is the SMILES notation for (4S,7R,12R,15S,25S,28R,33R,36S)-4,15,25,36-tetra(propan-2-yl)-3,6,13,16,24,27,34,37-octazapentacyclo[37.3.1.118,22.07,12.028,33]tetratetraconta-1(43),18(44),19,21,39,41-hexaene-5,14,26,35-tetrone?
The canonical SMILES for (4S,7R,12R,15S,25S,28R,33R,36S)-4,15,25,36-tetra(propan-2-yl)-3,6,13,16,24,27,34,37-octazapentacyclo[37.3.1.118,22.07,12.028,33]tetratetraconta-1(43),18(44),19,21,39,41-hexaene-5,14,26,35-tetrone is CC(C)[C@@H]1NCc2cccc(c2)CN[C@@H](C(C)C)C(=O)N[C@@H]2CCCC[C@H]2NC(=O)[C@H](C(C)C)NCc2cccc(c2)CN[C@@H](C(C)C)C(=O)N[C@@H]2CCCC[C@H]2NC1=O.
What is the InChIKey of (4S,7R,12R,15S,25S,28R,33R,36S)-4,15,25,36-tetra(propan-2-yl)-3,6,13,16,24,27,34,37-octazapentacyclo[37.3.1.118,22.07,12.028,33]tetratetraconta-1(43),18(44),19,21,39,41-hexaene-5,14,26,35-tetrone?
The InChIKey is IIJOJCIRBZNLCN-MSKABVCDSA-N. The full InChI is InChI=1S/C48H76N8O4/c1-29(2)41-45(57)53-37-19-9-10-20-38(37)54-46(58)42(30(3)4)51-27-35-17-14-18-36(24-35)28-52-44(32(7)8)48(60)56-40-22-12-11-21-39(40)55-47(59)43(31(5)6)50-26-34-16-13-15-33(23-34)25-49-41/h13-18,23-24,29-32,37-44,49-52H,9-12,19-22,25-28H2,1-8H3,(H,53,57)(H,54,58)(H,55,59)(H,56,60)/t37-,38-,39-,40-,41+,42+,43+,44+/m1/s1.
What are the key properties of (4S,7R,12R,15S,25S,28R,33R,36S)-4,15,25,36-tetra(propan-2-yl)-3,6,13,16,24,27,34,37-octazapentacyclo[37.3.1.118,22.07,12.028,33]tetratetraconta-1(43),18(44),19,21,39,41-hexaene-5,14,26,35-tetrone?
(4S,7R,12R,15S,25S,28R,33R,36S)-4,15,25,36-tetra(propan-2-yl)-3,6,13,16,24,27,34,37-octazapentacyclo[37.3.1.118,22.07,12.028,33]tetratetraconta-1(43),18(44),19,21,39,41-hexaene-5,14,26,35-tetrone has a molecular weight of 829.19 g/mol, XLogP of 4.94, 4 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,12R,15S,25S,28R,33R,36S)-4,15,25,36-tetra(propan-2-yl)-3,6,13,16,24,27,34,37-octazapentacyclo[37.3.1.118,22.07,12.028,33]tetratetraconta-1(43),18(44),19,21,39,41-hexaene-5,14,26,35-tetrone is sourced from PubChem (CID 102412577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).