(19S,22R)-N-(5-aminopentyl)-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

C39H59N9O6S — CID 71502717

IUPAC(19S,22R)-N-(5-aminopentyl)-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
SMILESNCCCCCNC(=O)[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)NC3CCCCC3)C(=O)N1)CC2
InChIInChI=1S/C39H59N9O6S/c40-19-5-2-6-20-41-38(51)34-27-29-9-13-31(14-10-29)42-36(49)17-21-47-23-25-48(26-24-47)22-18-37(50)43-32-15-11-30(12-16-32)28-35(39(52)44-34)46-55(53,54)45-33-7-3-1-4-8-33/h9-16,33-35,45-46H,1-8,17-28,40H2,(H,41,51)(H,42,49)(H,43,50)(H,44,52)/t34-,35+/m0/s1
InChIKeyBENLOWPXTSHISW-OIDHKYIRSA-N
MW782.03 g/mol
LogP1.62
Rot. Bonds10

About (19S,22R)-N-(5-aminopentyl)-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

(19S,22R)-N-(5-aminopentyl)-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 (PubChem CID 71502717) has the molecular formula C39H59N9O6S and a molecular weight of 782.03 g/mol. Its IUPAC name is (19S,22R)-N-(5-aminopentyl)-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.

Molecular Properties

Compound Name(19S,22R)-N-(5-aminopentyl)-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
PubChem CID71502717
Molecular FormulaC39H59N9O6S
Molecular Weight782.03 g/mol
Exact Mass781.43
IUPAC Name(19S,22R)-N-(5-aminopentyl)-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
SMILESNCCCCCNC(=O)[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)NC3CCCCC3)C(=O)N1)CC2
InChIInChI=1S/C39H59N9O6S/c40-19-5-2-6-20-41-38(51)34-27-29-9-13-31(14-10-29)42-36(49)17-21-47-23-25-48(26-24-47)22-18-37(50)43-32-15-11-30(12-16-32)28-35(39(52)44-34)46-55(53,54)45-33-7-3-1-4-8-33/h9-16,33-35,45-46H,1-8,17-28,40H2,(H,41,51)(H,42,49)(H,43,50)(H,44,52)/t34-,35+/m0/s1
InChIKeyBENLOWPXTSHISW-OIDHKYIRSA-N
XLogP1.62
TPSA207.10 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.03
LogP ≤ 51.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (19S,22R)-N-(5-aminopentyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19S,22R)-N-(5-aminopentyl)-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?
The IUPAC name of (19S,22R)-N-(5-aminopentyl)-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 (CID 71502717) is (19S,22R)-N-(5-aminopentyl)-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.
What is the SMILES notation for (19S,22R)-N-(5-aminopentyl)-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?
The canonical SMILES for (19S,22R)-N-(5-aminopentyl)-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 is NCCCCCNC(=O)[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)NC3CCCCC3)C(=O)N1)CC2.
What is the InChIKey of (19S,22R)-N-(5-aminopentyl)-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?
The InChIKey is BENLOWPXTSHISW-OIDHKYIRSA-N. The full InChI is InChI=1S/C39H59N9O6S/c40-19-5-2-6-20-41-38(51)34-27-29-9-13-31(14-10-29)42-36(49)17-21-47-23-25-48(26-24-47)22-18-37(50)43-32-15-11-30(12-16-32)28-35(39(52)44-34)46-55(53,54)45-33-7-3-1-4-8-33/h9-16,33-35,45-46H,1-8,17-28,40H2,(H,41,51)(H,42,49)(H,43,50)(H,44,52)/t34-,35+/m0/s1.
What are the key properties of (19S,22R)-N-(5-aminopentyl)-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?
(19S,22R)-N-(5-aminopentyl)-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 has a molecular weight of 782.03 g/mol, XLogP of 1.62, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (19S,22R)-N-(5-aminopentyl)-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 is sourced from PubChem (CID 71502717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).