(3aS,6R,6aS)-1,3,4,6-tetrakis[[bis(2-hydroxyethyl)amino]methyl]-6,6a-dihydro-3aH-pyrrolo[2,3-d]imidazole-2,5-dione

C25H51N7O10 — CID 98152109

IUPAC(3aS,6R,6aS)-1,3,4,6-tetrakis[[bis(2-hydroxyethyl)amino]methyl]-6,6a-dihydro-3aH-pyrrolo[2,3-d]imidazole-2,5-dione
SMILESO=C1[C@H](CN(CCO)CCO)[C@H]2[C@@H](N1CN(CCO)CCO)N(CN(CCO)CCO)C(=O)N2CN(CCO)CCO
InChIInChI=1S/C25H51N7O10/c33-9-1-26(2-10-34)17-21-22-23(31(24(21)41)19-28(5-13-37)6-14-38)32(20-29(7-15-39)8-16-40)25(42)30(22)18-27(3-11-35)4-12-36/h21-23,33-40H,1-20H2/t21-,22+,23+/m1/s1
InChIKeyVZAAGSRPUVGWMC-VJBWXMMDSA-N
MW609.72 g/mol
LogP-6.10
Rot. Bonds24

About (3aS,6R,6aS)-1,3,4,6-tetrakis[[bis(2-hydroxyethyl)amino]methyl]-6,6a-dihydro-3aH-pyrrolo[2,3-d]imidazole-2,5-dione

(3aS,6R,6aS)-1,3,4,6-tetrakis[[bis(2-hydroxyethyl)amino]methyl]-6,6a-dihydro-3aH-pyrrolo[2,3-d]imidazole-2,5-dione (PubChem CID 98152109) has the molecular formula C25H51N7O10 and a molecular weight of 609.72 g/mol. Its IUPAC name is (3aS,6R,6aS)-1,3,4,6-tetrakis[[bis(2-hydroxyethyl)amino]methyl]-6,6a-dihydro-3aH-pyrrolo[2,3-d]imidazole-2,5-dione.

Molecular Properties

Compound Name(3aS,6R,6aS)-1,3,4,6-tetrakis[[bis(2-hydroxyethyl)amino]methyl]-6,6a-dihydro-3aH-pyrrolo[2,3-d]imidazole-2,5-dione
PubChem CID98152109
Molecular FormulaC25H51N7O10
Molecular Weight609.72 g/mol
Exact Mass609.37
IUPAC Name(3aS,6R,6aS)-1,3,4,6-tetrakis[[bis(2-hydroxyethyl)amino]methyl]-6,6a-dihydro-3aH-pyrrolo[2,3-d]imidazole-2,5-dione
SMILESO=C1[C@H](CN(CCO)CCO)[C@H]2[C@@H](N1CN(CCO)CCO)N(CN(CCO)CCO)C(=O)N2CN(CCO)CCO
InChIInChI=1S/C25H51N7O10/c33-9-1-26(2-10-34)17-21-22-23(31(24(21)41)19-28(5-13-37)6-14-38)32(20-29(7-15-39)8-16-40)25(42)30(22)18-27(3-11-35)4-12-36/h21-23,33-40H,1-20H2/t21-,22+,23+/m1/s1
InChIKeyVZAAGSRPUVGWMC-VJBWXMMDSA-N
XLogP-6.10
TPSA218.66 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500609.72
LogP ≤ 5-6.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze (3aS,6R,6aS)-1,3,4,6-tetrakis[[bis(2-hydroxyethyl)amino]methyl]-6,6a-dihydro-3aH-pyrrolo[2,3-d]imidazole-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS)-1,3,4,6-tetrakis[[bis(2-hydroxyethyl)amino]methyl]-6,6a-dihydro-3aH-pyrrolo[2,3-d]imidazole-2,5-dione?
The IUPAC name of (3aS,6R,6aS)-1,3,4,6-tetrakis[[bis(2-hydroxyethyl)amino]methyl]-6,6a-dihydro-3aH-pyrrolo[2,3-d]imidazole-2,5-dione (CID 98152109) is (3aS,6R,6aS)-1,3,4,6-tetrakis[[bis(2-hydroxyethyl)amino]methyl]-6,6a-dihydro-3aH-pyrrolo[2,3-d]imidazole-2,5-dione.
What is the SMILES notation for (3aS,6R,6aS)-1,3,4,6-tetrakis[[bis(2-hydroxyethyl)amino]methyl]-6,6a-dihydro-3aH-pyrrolo[2,3-d]imidazole-2,5-dione?
The canonical SMILES for (3aS,6R,6aS)-1,3,4,6-tetrakis[[bis(2-hydroxyethyl)amino]methyl]-6,6a-dihydro-3aH-pyrrolo[2,3-d]imidazole-2,5-dione is O=C1[C@H](CN(CCO)CCO)[C@H]2[C@@H](N1CN(CCO)CCO)N(CN(CCO)CCO)C(=O)N2CN(CCO)CCO.
What is the InChIKey of (3aS,6R,6aS)-1,3,4,6-tetrakis[[bis(2-hydroxyethyl)amino]methyl]-6,6a-dihydro-3aH-pyrrolo[2,3-d]imidazole-2,5-dione?
The InChIKey is VZAAGSRPUVGWMC-VJBWXMMDSA-N. The full InChI is InChI=1S/C25H51N7O10/c33-9-1-26(2-10-34)17-21-22-23(31(24(21)41)19-28(5-13-37)6-14-38)32(20-29(7-15-39)8-16-40)25(42)30(22)18-27(3-11-35)4-12-36/h21-23,33-40H,1-20H2/t21-,22+,23+/m1/s1.
What are the key properties of (3aS,6R,6aS)-1,3,4,6-tetrakis[[bis(2-hydroxyethyl)amino]methyl]-6,6a-dihydro-3aH-pyrrolo[2,3-d]imidazole-2,5-dione?
(3aS,6R,6aS)-1,3,4,6-tetrakis[[bis(2-hydroxyethyl)amino]methyl]-6,6a-dihydro-3aH-pyrrolo[2,3-d]imidazole-2,5-dione has a molecular weight of 609.72 g/mol, XLogP of -6.10, 24 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS)-1,3,4,6-tetrakis[[bis(2-hydroxyethyl)amino]methyl]-6,6a-dihydro-3aH-pyrrolo[2,3-d]imidazole-2,5-dione is sourced from PubChem (CID 98152109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).