[(2R,4S)-4-[[3-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methylamino]-3-ethyl-1-nitroso-5-oxo-5-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)amino]pentan-2-yl]oxidanium

C33H58N5O3+ — CID 163495654

IUPAC[(2R,4S)-4-[[3-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methylamino]-3-ethyl-1-nitroso-5-oxo-5-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)amino]pentan-2-yl]oxidanium
SMILESCCC([C@H](NCc1cccc(CNC(CC(C)C)CN(C)C)c1)C(=O)NC1CC2CC(C1C)C2(C)C)[C@@H]([OH2+])CN=O
InChIInChI=1S/C33H57N5O3/c1-9-27(30(39)19-36-41)31(32(40)37-29-16-25-15-28(22(29)4)33(25,5)6)35-18-24-12-10-11-23(14-24)17-34-26(13-21(2)3)20-38(7)8/h10-12,14,21-22,25-31,34-35,39H,9,13,15-20H2,1-8H3,(H,37,40)/p+1/t22?,25?,26?,27?,28?,29?,30-,31-/m0/s1
InChIKeyCQLCOMDZHFMSOP-KVIOPJJLSA-O
MW572.86 g/mol
LogP4.28
Rot. Bonds17

About [(2R,4S)-4-[[3-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methylamino]-3-ethyl-1-nitroso-5-oxo-5-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)amino]pentan-2-yl]oxidanium

[(2R,4S)-4-[[3-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methylamino]-3-ethyl-1-nitroso-5-oxo-5-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)amino]pentan-2-yl]oxidanium (PubChem CID 163495654) has the molecular formula C33H58N5O3+ and a molecular weight of 572.86 g/mol. Its IUPAC name is [(2R,4S)-4-[[3-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methylamino]-3-ethyl-1-nitroso-5-oxo-5-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)amino]pentan-2-yl]oxidanium.

Molecular Properties

Compound Name[(2R,4S)-4-[[3-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methylamino]-3-ethyl-1-nitroso-5-oxo-5-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)amino]pentan-2-yl]oxidanium
PubChem CID163495654
Molecular FormulaC33H58N5O3+
Molecular Weight572.86 g/mol
Exact Mass572.45
IUPAC Name[(2R,4S)-4-[[3-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methylamino]-3-ethyl-1-nitroso-5-oxo-5-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)amino]pentan-2-yl]oxidanium
SMILESCCC([C@H](NCc1cccc(CNC(CC(C)C)CN(C)C)c1)C(=O)NC1CC2CC(C1C)C2(C)C)[C@@H]([OH2+])CN=O
InChIInChI=1S/C33H57N5O3/c1-9-27(30(39)19-36-41)31(32(40)37-29-16-25-15-28(22(29)4)33(25,5)6)35-18-24-12-10-11-23(14-24)17-34-26(13-21(2)3)20-38(7)8/h10-12,14,21-22,25-31,34-35,39H,9,13,15-20H2,1-8H3,(H,37,40)/p+1/t22?,25?,26?,27?,28?,29?,30-,31-/m0/s1
InChIKeyCQLCOMDZHFMSOP-KVIOPJJLSA-O
XLogP4.28
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.86
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,4S)-4-[[3-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methylamino]-3-ethyl-1-nitroso-5-oxo-5-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)amino]pentan-2-yl]oxidanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-[[3-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methylamino]-3-ethyl-1-nitroso-5-oxo-5-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)amino]pentan-2-yl]oxidanium?
The IUPAC name of [(2R,4S)-4-[[3-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methylamino]-3-ethyl-1-nitroso-5-oxo-5-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)amino]pentan-2-yl]oxidanium (CID 163495654) is [(2R,4S)-4-[[3-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methylamino]-3-ethyl-1-nitroso-5-oxo-5-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)amino]pentan-2-yl]oxidanium.
What is the SMILES notation for [(2R,4S)-4-[[3-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methylamino]-3-ethyl-1-nitroso-5-oxo-5-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)amino]pentan-2-yl]oxidanium?
The canonical SMILES for [(2R,4S)-4-[[3-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methylamino]-3-ethyl-1-nitroso-5-oxo-5-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)amino]pentan-2-yl]oxidanium is CCC([C@H](NCc1cccc(CNC(CC(C)C)CN(C)C)c1)C(=O)NC1CC2CC(C1C)C2(C)C)[C@@H]([OH2+])CN=O.
What is the InChIKey of [(2R,4S)-4-[[3-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methylamino]-3-ethyl-1-nitroso-5-oxo-5-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)amino]pentan-2-yl]oxidanium?
The InChIKey is CQLCOMDZHFMSOP-KVIOPJJLSA-O. The full InChI is InChI=1S/C33H57N5O3/c1-9-27(30(39)19-36-41)31(32(40)37-29-16-25-15-28(22(29)4)33(25,5)6)35-18-24-12-10-11-23(14-24)17-34-26(13-21(2)3)20-38(7)8/h10-12,14,21-22,25-31,34-35,39H,9,13,15-20H2,1-8H3,(H,37,40)/p+1/t22?,25?,26?,27?,28?,29?,30-,31-/m0/s1.
What are the key properties of [(2R,4S)-4-[[3-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methylamino]-3-ethyl-1-nitroso-5-oxo-5-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)amino]pentan-2-yl]oxidanium?
[(2R,4S)-4-[[3-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methylamino]-3-ethyl-1-nitroso-5-oxo-5-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)amino]pentan-2-yl]oxidanium has a molecular weight of 572.86 g/mol, XLogP of 4.28, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-[[3-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methylamino]-3-ethyl-1-nitroso-5-oxo-5-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)amino]pentan-2-yl]oxidanium is sourced from PubChem (CID 163495654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).