1-[3-[4-[[[[3-[ethyl(propyl)amino]-2-methylpropyl]sulfonylamino]-hydroxymethyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[[ethyl(propyl)amino]methylsulfonyl]urea

C41H64N6O6S2 — CID 142529595

IUPAC1-[3-[4-[[[[3-[ethyl(propyl)amino]-2-methylpropyl]sulfonylamino]-hydroxymethyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[[ethyl(propyl)amino]methylsulfonyl]urea
SMILESCCCN(CC)CC(C)CS(=O)(=O)NC(O)Nc1c2c(cc3c1CC(C1CCc4cc5c(c(NC(=O)NS(=O)(=O)CN(CC)CCC)c41)CCC5)C3)CCC2
InChIInChI=1S/C41H64N6O6S2/c1-6-18-46(8-3)24-27(5)25-54(50,51)44-40(48)42-38-34-14-10-13-29(34)21-31-22-32(23-36(31)38)33-17-16-30-20-28-12-11-15-35(28)39(37(30)33)43-41(49)45-55(52,53)26-47(9-4)19-7-2/h20-21,27,32-33,40,42,44,48H,6-19,22-26H2,1-5H3,(H2,43,45,49)
InChIKeyBDYRIZMEYSLJIE-UHFFFAOYSA-N
MW801.13 g/mol
LogP5.22
Rot. Bonds19

About 1-[3-[4-[[[[3-[ethyl(propyl)amino]-2-methylpropyl]sulfonylamino]-hydroxymethyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[[ethyl(propyl)amino]methylsulfonyl]urea

1-[3-[4-[[[[3-[ethyl(propyl)amino]-2-methylpropyl]sulfonylamino]-hydroxymethyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[[ethyl(propyl)amino]methylsulfonyl]urea (PubChem CID 142529595) has the molecular formula C41H64N6O6S2 and a molecular weight of 801.13 g/mol. Its IUPAC name is 1-[3-[4-[[[[3-[ethyl(propyl)amino]-2-methylpropyl]sulfonylamino]-hydroxymethyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[[ethyl(propyl)amino]methylsulfonyl]urea.

Molecular Properties

Compound Name1-[3-[4-[[[[3-[ethyl(propyl)amino]-2-methylpropyl]sulfonylamino]-hydroxymethyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[[ethyl(propyl)amino]methylsulfonyl]urea
PubChem CID142529595
Molecular FormulaC41H64N6O6S2
Molecular Weight801.13 g/mol
Exact Mass800.43
IUPAC Name1-[3-[4-[[[[3-[ethyl(propyl)amino]-2-methylpropyl]sulfonylamino]-hydroxymethyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[[ethyl(propyl)amino]methylsulfonyl]urea
SMILESCCCN(CC)CC(C)CS(=O)(=O)NC(O)Nc1c2c(cc3c1CC(C1CCc4cc5c(c(NC(=O)NS(=O)(=O)CN(CC)CCC)c41)CCC5)C3)CCC2
InChIInChI=1S/C41H64N6O6S2/c1-6-18-46(8-3)24-27(5)25-54(50,51)44-40(48)42-38-34-14-10-13-29(34)21-31-22-32(23-36(31)38)33-17-16-30-20-28-12-11-15-35(28)39(37(30)33)43-41(49)45-55(52,53)26-47(9-4)19-7-2/h20-21,27,32-33,40,42,44,48H,6-19,22-26H2,1-5H3,(H2,43,45,49)
InChIKeyBDYRIZMEYSLJIE-UHFFFAOYSA-N
XLogP5.22
TPSA160.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.13
LogP ≤ 55.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[3-[4-[[[[3-[ethyl(propyl)amino]-2-methylpropyl]sulfonylamino]-hydroxymethyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[[ethyl(propyl)amino]methylsulfonyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[[[3-[ethyl(propyl)amino]-2-methylpropyl]sulfonylamino]-hydroxymethyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[[ethyl(propyl)amino]methylsulfonyl]urea?
The IUPAC name of 1-[3-[4-[[[[3-[ethyl(propyl)amino]-2-methylpropyl]sulfonylamino]-hydroxymethyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[[ethyl(propyl)amino]methylsulfonyl]urea (CID 142529595) is 1-[3-[4-[[[[3-[ethyl(propyl)amino]-2-methylpropyl]sulfonylamino]-hydroxymethyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[[ethyl(propyl)amino]methylsulfonyl]urea.
What is the SMILES notation for 1-[3-[4-[[[[3-[ethyl(propyl)amino]-2-methylpropyl]sulfonylamino]-hydroxymethyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[[ethyl(propyl)amino]methylsulfonyl]urea?
The canonical SMILES for 1-[3-[4-[[[[3-[ethyl(propyl)amino]-2-methylpropyl]sulfonylamino]-hydroxymethyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[[ethyl(propyl)amino]methylsulfonyl]urea is CCCN(CC)CC(C)CS(=O)(=O)NC(O)Nc1c2c(cc3c1CC(C1CCc4cc5c(c(NC(=O)NS(=O)(=O)CN(CC)CCC)c41)CCC5)C3)CCC2.
What is the InChIKey of 1-[3-[4-[[[[3-[ethyl(propyl)amino]-2-methylpropyl]sulfonylamino]-hydroxymethyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[[ethyl(propyl)amino]methylsulfonyl]urea?
The InChIKey is BDYRIZMEYSLJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64N6O6S2/c1-6-18-46(8-3)24-27(5)25-54(50,51)44-40(48)42-38-34-14-10-13-29(34)21-31-22-32(23-36(31)38)33-17-16-30-20-28-12-11-15-35(28)39(37(30)33)43-41(49)45-55(52,53)26-47(9-4)19-7-2/h20-21,27,32-33,40,42,44,48H,6-19,22-26H2,1-5H3,(H2,43,45,49).
What are the key properties of 1-[3-[4-[[[[3-[ethyl(propyl)amino]-2-methylpropyl]sulfonylamino]-hydroxymethyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[[ethyl(propyl)amino]methylsulfonyl]urea?
1-[3-[4-[[[[3-[ethyl(propyl)amino]-2-methylpropyl]sulfonylamino]-hydroxymethyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[[ethyl(propyl)amino]methylsulfonyl]urea has a molecular weight of 801.13 g/mol, XLogP of 5.22, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[[[3-[ethyl(propyl)amino]-2-methylpropyl]sulfonylamino]-hydroxymethyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[[ethyl(propyl)amino]methylsulfonyl]urea is sourced from PubChem (CID 142529595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).