(19S,22R)-N-(4-aminobutyl)-22-(cyclohexylsulfamoylamino)-3,12,21-trioxo-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxamide;tris(2,2,2-trifluoroacetic acid)

C44H60F9N9O12S — CID 155561904

IUPAC(19S,22R)-N-(4-aminobutyl)-22-(cyclohexylsulfamoylamino)-3,12,21-trioxo-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESNCCCCNC(=O)[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)NC3CCCCC3)C(=O)N1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C38H57N9O6S.3C2HF3O2/c39-18-4-5-19-40-37(50)33-26-28-8-12-30(13-9-28)41-35(48)16-20-46-22-24-47(25-23-46)21-17-36(49)42-31-14-10-29(11-15-31)27-34(38(51)43-33)45-54(52,53)44-32-6-2-1-3-7-32;3*3-2(4,5)1(6)7/h8-15,32-34,44-45H,1-7,16-27,39H2,(H,40,50)(H,41,48)(H,42,49)(H,43,51);3*(H,6,7)/t33-,34+;;;/m0.../s1
InChIKeyIIDGVCJTMDUJRC-MDCYEDDYSA-N
MW1110.06 g/mol
LogP3.13
Rot. Bonds9

About (19S,22R)-N-(4-aminobutyl)-22-(cyclohexylsulfamoylamino)-3,12,21-trioxo-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxamide;tris(2,2,2-trifluoroacetic acid)

(19S,22R)-N-(4-aminobutyl)-22-(cyclohexylsulfamoylamino)-3,12,21-trioxo-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155561904) has the molecular formula C44H60F9N9O12S and a molecular weight of 1110.06 g/mol. Its IUPAC name is (19S,22R)-N-(4-aminobutyl)-22-(cyclohexylsulfamoylamino)-3,12,21-trioxo-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(19S,22R)-N-(4-aminobutyl)-22-(cyclohexylsulfamoylamino)-3,12,21-trioxo-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID155561904
Molecular FormulaC44H60F9N9O12S
Molecular Weight1110.06 g/mol
Exact Mass1109.39
IUPAC Name(19S,22R)-N-(4-aminobutyl)-22-(cyclohexylsulfamoylamino)-3,12,21-trioxo-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESNCCCCNC(=O)[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)NC3CCCCC3)C(=O)N1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C38H57N9O6S.3C2HF3O2/c39-18-4-5-19-40-37(50)33-26-28-8-12-30(13-9-28)41-35(48)16-20-46-22-24-47(25-23-46)21-17-36(49)42-31-14-10-29(11-15-31)27-34(38(51)43-33)45-54(52,53)44-32-6-2-1-3-7-32;3*3-2(4,5)1(6)7/h8-15,32-34,44-45H,1-7,16-27,39H2,(H,40,50)(H,41,48)(H,42,49)(H,43,51);3*(H,6,7)/t33-,34+;;;/m0.../s1
InChIKeyIIDGVCJTMDUJRC-MDCYEDDYSA-N
XLogP3.13
TPSA319.00 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001110.06
LogP ≤ 53.13
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (19S,22R)-N-(4-aminobutyl)-22-(cyclohexylsulfamoylamino)-3,12,21-trioxo-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxamide;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19S,22R)-N-(4-aminobutyl)-22-(cyclohexylsulfamoylamino)-3,12,21-trioxo-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (19S,22R)-N-(4-aminobutyl)-22-(cyclohexylsulfamoylamino)-3,12,21-trioxo-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 155561904) is (19S,22R)-N-(4-aminobutyl)-22-(cyclohexylsulfamoylamino)-3,12,21-trioxo-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (19S,22R)-N-(4-aminobutyl)-22-(cyclohexylsulfamoylamino)-3,12,21-trioxo-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (19S,22R)-N-(4-aminobutyl)-22-(cyclohexylsulfamoylamino)-3,12,21-trioxo-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxamide;tris(2,2,2-trifluoroacetic acid) is NCCCCNC(=O)[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)NC3CCCCC3)C(=O)N1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (19S,22R)-N-(4-aminobutyl)-22-(cyclohexylsulfamoylamino)-3,12,21-trioxo-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is IIDGVCJTMDUJRC-MDCYEDDYSA-N. The full InChI is InChI=1S/C38H57N9O6S.3C2HF3O2/c39-18-4-5-19-40-37(50)33-26-28-8-12-30(13-9-28)41-35(48)16-20-46-22-24-47(25-23-46)21-17-36(49)42-31-14-10-29(11-15-31)27-34(38(51)43-33)45-54(52,53)44-32-6-2-1-3-7-32;3*3-2(4,5)1(6)7/h8-15,32-34,44-45H,1-7,16-27,39H2,(H,40,50)(H,41,48)(H,42,49)(H,43,51);3*(H,6,7)/t33-,34+;;;/m0.../s1.
What are the key properties of (19S,22R)-N-(4-aminobutyl)-22-(cyclohexylsulfamoylamino)-3,12,21-trioxo-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxamide;tris(2,2,2-trifluoroacetic acid)?
(19S,22R)-N-(4-aminobutyl)-22-(cyclohexylsulfamoylamino)-3,12,21-trioxo-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1110.06 g/mol, XLogP of 3.13, 9 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (19S,22R)-N-(4-aminobutyl)-22-(cyclohexylsulfamoylamino)-3,12,21-trioxo-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155561904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).