7,18-bis[(2S)-hexan-2-yl]-8-methylidene-17-sulfanylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,19-dione

C37H36N2O2S — CID 58321616

IUPAC7,18-bis[(2S)-hexan-2-yl]-8-methylidene-17-sulfanylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,19-dione
SMILESC=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c(=O)n1[C@@H](C)CCCC)c2c37)c64)C(=O)N([C@@H](C)CCCC)C5=S
InChIInChI=1S/C37H36N2O2S/c1-6-8-10-20(3)38-22(5)23-12-13-24-27-16-19-30-34-29(36(41)39(37(30)42)21(4)11-9-7-2)18-15-26(33(27)34)25-14-17-28(35(38)40)31(23)32(24)25/h12-21H,5-11H2,1-4H3/t20-,21-/m0/s1
InChIKeyNGZUOACHCDUNLX-SFTDATJTSA-N
MW572.77 g/mol
LogP8.64
Rot. Bonds8

About 7,18-bis[(2S)-hexan-2-yl]-8-methylidene-17-sulfanylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,19-dione

7,18-bis[(2S)-hexan-2-yl]-8-methylidene-17-sulfanylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,19-dione (PubChem CID 58321616) has the molecular formula C37H36N2O2S and a molecular weight of 572.77 g/mol. Its IUPAC name is 7,18-bis[(2S)-hexan-2-yl]-8-methylidene-17-sulfanylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,19-dione.

Molecular Properties

Compound Name7,18-bis[(2S)-hexan-2-yl]-8-methylidene-17-sulfanylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,19-dione
PubChem CID58321616
Molecular FormulaC37H36N2O2S
Molecular Weight572.77 g/mol
Exact Mass572.25
IUPAC Name7,18-bis[(2S)-hexan-2-yl]-8-methylidene-17-sulfanylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,19-dione
SMILESC=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c(=O)n1[C@@H](C)CCCC)c2c37)c64)C(=O)N([C@@H](C)CCCC)C5=S
InChIInChI=1S/C37H36N2O2S/c1-6-8-10-20(3)38-22(5)23-12-13-24-27-16-19-30-34-29(36(41)39(37(30)42)21(4)11-9-7-2)18-15-26(33(27)34)25-14-17-28(35(38)40)31(23)32(24)25/h12-21H,5-11H2,1-4H3/t20-,21-/m0/s1
InChIKeyNGZUOACHCDUNLX-SFTDATJTSA-N
XLogP8.64
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.77
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,18-bis[(2S)-hexan-2-yl]-8-methylidene-17-sulfanylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,19-dione?
The IUPAC name of 7,18-bis[(2S)-hexan-2-yl]-8-methylidene-17-sulfanylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,19-dione (CID 58321616) is 7,18-bis[(2S)-hexan-2-yl]-8-methylidene-17-sulfanylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,19-dione.
What is the SMILES notation for 7,18-bis[(2S)-hexan-2-yl]-8-methylidene-17-sulfanylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,19-dione?
The canonical SMILES for 7,18-bis[(2S)-hexan-2-yl]-8-methylidene-17-sulfanylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,19-dione is C=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c(=O)n1[C@@H](C)CCCC)c2c37)c64)C(=O)N([C@@H](C)CCCC)C5=S.
What is the InChIKey of 7,18-bis[(2S)-hexan-2-yl]-8-methylidene-17-sulfanylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,19-dione?
The InChIKey is NGZUOACHCDUNLX-SFTDATJTSA-N. The full InChI is InChI=1S/C37H36N2O2S/c1-6-8-10-20(3)38-22(5)23-12-13-24-27-16-19-30-34-29(36(41)39(37(30)42)21(4)11-9-7-2)18-15-26(33(27)34)25-14-17-28(35(38)40)31(23)32(24)25/h12-21H,5-11H2,1-4H3/t20-,21-/m0/s1.
What are the key properties of 7,18-bis[(2S)-hexan-2-yl]-8-methylidene-17-sulfanylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,19-dione?
7,18-bis[(2S)-hexan-2-yl]-8-methylidene-17-sulfanylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,19-dione has a molecular weight of 572.77 g/mol, XLogP of 8.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis[(2S)-hexan-2-yl]-8-methylidene-17-sulfanylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,19-dione is sourced from PubChem (CID 58321616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).