3-[1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl]-6,20-dihydroxy-13-(thiophen-2-ylmethylamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

C31H28N4O9S — CID 142992189

IUPAC3-[1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl]-6,20-dihydroxy-13-(thiophen-2-ylmethylamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCC(O)C(CO)OC(C(O)O)n1c2cc(O)ccc2c2c3c(c4c5ccc(O)cc5[nH]c4c21)C(=O)N(NCc1cccs1)C3=O
InChIInChI=1S/C31H28N4O9S/c1-13(37)21(12-36)44-30(31(42)43)34-20-10-15(39)5-7-18(20)23-25-24(28(40)35(29(25)41)32-11-16-3-2-8-45-16)22-17-6-4-14(38)9-19(17)33-26(22)27(23)34/h2-10,13,21,30-33,36-39,42-43H,11-12H2,1H3
InChIKeyAAFWABNPKQWHKR-UHFFFAOYSA-N
MW632.65 g/mol
LogP2.77
Rot. Bonds9

About 3-[1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl]-6,20-dihydroxy-13-(thiophen-2-ylmethylamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

3-[1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl]-6,20-dihydroxy-13-(thiophen-2-ylmethylamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (PubChem CID 142992189) has the molecular formula C31H28N4O9S and a molecular weight of 632.65 g/mol. Its IUPAC name is 3-[1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl]-6,20-dihydroxy-13-(thiophen-2-ylmethylamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.

Molecular Properties

Compound Name3-[1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl]-6,20-dihydroxy-13-(thiophen-2-ylmethylamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
PubChem CID142992189
Molecular FormulaC31H28N4O9S
Molecular Weight632.65 g/mol
Exact Mass632.16
IUPAC Name3-[1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl]-6,20-dihydroxy-13-(thiophen-2-ylmethylamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCC(O)C(CO)OC(C(O)O)n1c2cc(O)ccc2c2c3c(c4c5ccc(O)cc5[nH]c4c21)C(=O)N(NCc1cccs1)C3=O
InChIInChI=1S/C31H28N4O9S/c1-13(37)21(12-36)44-30(31(42)43)34-20-10-15(39)5-7-18(20)23-25-24(28(40)35(29(25)41)32-11-16-3-2-8-45-16)22-17-6-4-14(38)9-19(17)33-26(22)27(23)34/h2-10,13,21,30-33,36-39,42-43H,11-12H2,1H3
InChIKeyAAFWABNPKQWHKR-UHFFFAOYSA-N
XLogP2.77
TPSA200.74 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.65
LogP ≤ 52.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl]-6,20-dihydroxy-13-(thiophen-2-ylmethylamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl]-6,20-dihydroxy-13-(thiophen-2-ylmethylamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The IUPAC name of 3-[1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl]-6,20-dihydroxy-13-(thiophen-2-ylmethylamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (CID 142992189) is 3-[1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl]-6,20-dihydroxy-13-(thiophen-2-ylmethylamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.
What is the SMILES notation for 3-[1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl]-6,20-dihydroxy-13-(thiophen-2-ylmethylamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The canonical SMILES for 3-[1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl]-6,20-dihydroxy-13-(thiophen-2-ylmethylamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is CC(O)C(CO)OC(C(O)O)n1c2cc(O)ccc2c2c3c(c4c5ccc(O)cc5[nH]c4c21)C(=O)N(NCc1cccs1)C3=O.
What is the InChIKey of 3-[1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl]-6,20-dihydroxy-13-(thiophen-2-ylmethylamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The InChIKey is AAFWABNPKQWHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O9S/c1-13(37)21(12-36)44-30(31(42)43)34-20-10-15(39)5-7-18(20)23-25-24(28(40)35(29(25)41)32-11-16-3-2-8-45-16)22-17-6-4-14(38)9-19(17)33-26(22)27(23)34/h2-10,13,21,30-33,36-39,42-43H,11-12H2,1H3.
What are the key properties of 3-[1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl]-6,20-dihydroxy-13-(thiophen-2-ylmethylamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
3-[1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl]-6,20-dihydroxy-13-(thiophen-2-ylmethylamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione has a molecular weight of 632.65 g/mol, XLogP of 2.77, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl]-6,20-dihydroxy-13-(thiophen-2-ylmethylamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is sourced from PubChem (CID 142992189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).