methyl 3-[(21S,22S)-12,16-diethyl-12,17,21,26-tetramethyl-11-oxo-4-sulfanylidene-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate

C34H38N4O3S — CID 102202385

IUPACmethyl 3-[(21S,22S)-12,16-diethyl-12,17,21,26-tetramethyl-11-oxo-4-sulfanylidene-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate
SMILESCCc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)(CC)C6=O)c(C)c5C(=S)C4)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C34H38N4O3S/c1-8-19-16(3)22-13-23-17(4)20(10-11-29(39)41-7)31(37-23)21-12-27(42)30-18(5)24(38-32(21)30)14-26-33(40)34(6,9-2)28(36-26)15-25(19)35-22/h13-15,17,20,35,38H,8-12H2,1-7H3/b22-13-,23-13-,24-14-,25-15-,26-14-,28-15-,31-21-/t17-,20-,34?/m0/s1
InChIKeyJKDLNQDXDGAQNL-CAODDCGWSA-N
MW582.77 g/mol
LogP7.16
Rot. Bonds5

About methyl 3-[(21S,22S)-12,16-diethyl-12,17,21,26-tetramethyl-11-oxo-4-sulfanylidene-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate

methyl 3-[(21S,22S)-12,16-diethyl-12,17,21,26-tetramethyl-11-oxo-4-sulfanylidene-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate (PubChem CID 102202385) has the molecular formula C34H38N4O3S and a molecular weight of 582.77 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-12,16-diethyl-12,17,21,26-tetramethyl-11-oxo-4-sulfanylidene-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(21S,22S)-12,16-diethyl-12,17,21,26-tetramethyl-11-oxo-4-sulfanylidene-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate
PubChem CID102202385
Molecular FormulaC34H38N4O3S
Molecular Weight582.77 g/mol
Exact Mass582.27
IUPAC Namemethyl 3-[(21S,22S)-12,16-diethyl-12,17,21,26-tetramethyl-11-oxo-4-sulfanylidene-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate
SMILESCCc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)(CC)C6=O)c(C)c5C(=S)C4)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C34H38N4O3S/c1-8-19-16(3)22-13-23-17(4)20(10-11-29(39)41-7)31(37-23)21-12-27(42)30-18(5)24(38-32(21)30)14-26-33(40)34(6,9-2)28(36-26)15-25(19)35-22/h13-15,17,20,35,38H,8-12H2,1-7H3/b22-13-,23-13-,24-14-,25-15-,26-14-,28-15-,31-21-/t17-,20-,34?/m0/s1
InChIKeyJKDLNQDXDGAQNL-CAODDCGWSA-N
XLogP7.16
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.77
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 3-[(21S,22S)-12,16-diethyl-12,17,21,26-tetramethyl-11-oxo-4-sulfanylidene-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S,22S)-12,16-diethyl-12,17,21,26-tetramethyl-11-oxo-4-sulfanylidene-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate?
The IUPAC name of methyl 3-[(21S,22S)-12,16-diethyl-12,17,21,26-tetramethyl-11-oxo-4-sulfanylidene-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate (CID 102202385) is methyl 3-[(21S,22S)-12,16-diethyl-12,17,21,26-tetramethyl-11-oxo-4-sulfanylidene-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate.
What is the SMILES notation for methyl 3-[(21S,22S)-12,16-diethyl-12,17,21,26-tetramethyl-11-oxo-4-sulfanylidene-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate?
The canonical SMILES for methyl 3-[(21S,22S)-12,16-diethyl-12,17,21,26-tetramethyl-11-oxo-4-sulfanylidene-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate is CCc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)(CC)C6=O)c(C)c5C(=S)C4)[C@@H](CCC(=O)OC)[C@@H]3C.
What is the InChIKey of methyl 3-[(21S,22S)-12,16-diethyl-12,17,21,26-tetramethyl-11-oxo-4-sulfanylidene-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate?
The InChIKey is JKDLNQDXDGAQNL-CAODDCGWSA-N. The full InChI is InChI=1S/C34H38N4O3S/c1-8-19-16(3)22-13-23-17(4)20(10-11-29(39)41-7)31(37-23)21-12-27(42)30-18(5)24(38-32(21)30)14-26-33(40)34(6,9-2)28(36-26)15-25(19)35-22/h13-15,17,20,35,38H,8-12H2,1-7H3/b22-13-,23-13-,24-14-,25-15-,26-14-,28-15-,31-21-/t17-,20-,34?/m0/s1.
What are the key properties of methyl 3-[(21S,22S)-12,16-diethyl-12,17,21,26-tetramethyl-11-oxo-4-sulfanylidene-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate?
methyl 3-[(21S,22S)-12,16-diethyl-12,17,21,26-tetramethyl-11-oxo-4-sulfanylidene-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate has a molecular weight of 582.77 g/mol, XLogP of 7.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(21S,22S)-12,16-diethyl-12,17,21,26-tetramethyl-11-oxo-4-sulfanylidene-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate is sourced from PubChem (CID 102202385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).