N,N-bis(3-methylbutyl)-12-oxo-20-(3-piperidin-1-ylpropyl)-10-thia-2,5,8,13,20-pentazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,14(19),15,17-octaene-17-carboxamide

C33H43N7O2S — CID 59389780

IUPACN,N-bis(3-methylbutyl)-12-oxo-20-(3-piperidin-1-ylpropyl)-10-thia-2,5,8,13,20-pentazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,14(19),15,17-octaene-17-carboxamide
SMILESCC(C)CCN(CCC(C)C)C(=O)c1ccc2c(c1)n(CCCN1CCCCC1)c1nc3c(sc4nccnc43)c(=O)n21
InChIInChI=1S/C33H43N7O2S/c1-22(2)11-19-38(20-12-23(3)4)31(41)24-9-10-25-26(21-24)39(18-8-17-37-15-6-5-7-16-37)33-36-27-28-30(35-14-13-34-28)43-29(27)32(42)40(25)33/h9-10,13-14,21-23H,5-8,11-12,15-20H2,1-4H3
InChIKeyPMQPCSQZOFMTDV-UHFFFAOYSA-N
MW601.82 g/mol
LogP6.22
Rot. Bonds11

About N,N-bis(3-methylbutyl)-12-oxo-20-(3-piperidin-1-ylpropyl)-10-thia-2,5,8,13,20-pentazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,14(19),15,17-octaene-17-carboxamide

N,N-bis(3-methylbutyl)-12-oxo-20-(3-piperidin-1-ylpropyl)-10-thia-2,5,8,13,20-pentazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,14(19),15,17-octaene-17-carboxamide (PubChem CID 59389780) has the molecular formula C33H43N7O2S and a molecular weight of 601.82 g/mol. Its IUPAC name is N,N-bis(3-methylbutyl)-12-oxo-20-(3-piperidin-1-ylpropyl)-10-thia-2,5,8,13,20-pentazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,14(19),15,17-octaene-17-carboxamide.

Molecular Properties

Compound NameN,N-bis(3-methylbutyl)-12-oxo-20-(3-piperidin-1-ylpropyl)-10-thia-2,5,8,13,20-pentazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,14(19),15,17-octaene-17-carboxamide
PubChem CID59389780
Molecular FormulaC33H43N7O2S
Molecular Weight601.82 g/mol
Exact Mass601.32
IUPAC NameN,N-bis(3-methylbutyl)-12-oxo-20-(3-piperidin-1-ylpropyl)-10-thia-2,5,8,13,20-pentazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,14(19),15,17-octaene-17-carboxamide
SMILESCC(C)CCN(CCC(C)C)C(=O)c1ccc2c(c1)n(CCCN1CCCCC1)c1nc3c(sc4nccnc43)c(=O)n21
InChIInChI=1S/C33H43N7O2S/c1-22(2)11-19-38(20-12-23(3)4)31(41)24-9-10-25-26(21-24)39(18-8-17-37-15-6-5-7-16-37)33-36-27-28-30(35-14-13-34-28)43-29(27)32(42)40(25)33/h9-10,13-14,21-23H,5-8,11-12,15-20H2,1-4H3
InChIKeyPMQPCSQZOFMTDV-UHFFFAOYSA-N
XLogP6.22
TPSA88.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.82
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N,N-bis(3-methylbutyl)-12-oxo-20-(3-piperidin-1-ylpropyl)-10-thia-2,5,8,13,20-pentazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,14(19),15,17-octaene-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(3-methylbutyl)-12-oxo-20-(3-piperidin-1-ylpropyl)-10-thia-2,5,8,13,20-pentazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,14(19),15,17-octaene-17-carboxamide?
The IUPAC name of N,N-bis(3-methylbutyl)-12-oxo-20-(3-piperidin-1-ylpropyl)-10-thia-2,5,8,13,20-pentazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,14(19),15,17-octaene-17-carboxamide (CID 59389780) is N,N-bis(3-methylbutyl)-12-oxo-20-(3-piperidin-1-ylpropyl)-10-thia-2,5,8,13,20-pentazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,14(19),15,17-octaene-17-carboxamide.
What is the SMILES notation for N,N-bis(3-methylbutyl)-12-oxo-20-(3-piperidin-1-ylpropyl)-10-thia-2,5,8,13,20-pentazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,14(19),15,17-octaene-17-carboxamide?
The canonical SMILES for N,N-bis(3-methylbutyl)-12-oxo-20-(3-piperidin-1-ylpropyl)-10-thia-2,5,8,13,20-pentazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,14(19),15,17-octaene-17-carboxamide is CC(C)CCN(CCC(C)C)C(=O)c1ccc2c(c1)n(CCCN1CCCCC1)c1nc3c(sc4nccnc43)c(=O)n21.
What is the InChIKey of N,N-bis(3-methylbutyl)-12-oxo-20-(3-piperidin-1-ylpropyl)-10-thia-2,5,8,13,20-pentazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,14(19),15,17-octaene-17-carboxamide?
The InChIKey is PMQPCSQZOFMTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O2S/c1-22(2)11-19-38(20-12-23(3)4)31(41)24-9-10-25-26(21-24)39(18-8-17-37-15-6-5-7-16-37)33-36-27-28-30(35-14-13-34-28)43-29(27)32(42)40(25)33/h9-10,13-14,21-23H,5-8,11-12,15-20H2,1-4H3.
What are the key properties of N,N-bis(3-methylbutyl)-12-oxo-20-(3-piperidin-1-ylpropyl)-10-thia-2,5,8,13,20-pentazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,14(19),15,17-octaene-17-carboxamide?
N,N-bis(3-methylbutyl)-12-oxo-20-(3-piperidin-1-ylpropyl)-10-thia-2,5,8,13,20-pentazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,14(19),15,17-octaene-17-carboxamide has a molecular weight of 601.82 g/mol, XLogP of 6.22, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(3-methylbutyl)-12-oxo-20-(3-piperidin-1-ylpropyl)-10-thia-2,5,8,13,20-pentazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,14(19),15,17-octaene-17-carboxamide is sourced from PubChem (CID 59389780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).