(6S)-5-amino-4-[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-6-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidine-2-carbonyl]spiro[5.5]undec-4-en-11-one

C27H43N7O3 — CID 168910439

IUPAC(6S)-5-amino-4-[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-6-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidine-2-carbonyl]spiro[5.5]undec-4-en-11-one
SMILESCNCCCC(C)[C@H](C)Oc1cc(/C(N)=C/N(C)N)nc(C(=O)C2=C(N)[C@]3(CCCCC3=O)CCC2)n1
InChIInChI=1S/C27H43N7O3/c1-17(9-8-14-31-3)18(2)37-23-15-21(20(28)16-34(4)30)32-26(33-23)24(36)19-10-7-13-27(25(19)29)12-6-5-11-22(27)35/h15-18,31H,5-14,28-30H2,1-4H3/b20-16-/t17?,18-,27+/m0/s1
InChIKeyLSPPQOULKMXLSU-RJCSNASASA-N
MW513.69 g/mol
LogP2.65
Rot. Bonds11

About (6S)-5-amino-4-[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-6-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidine-2-carbonyl]spiro[5.5]undec-4-en-11-one

(6S)-5-amino-4-[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-6-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidine-2-carbonyl]spiro[5.5]undec-4-en-11-one (PubChem CID 168910439) has the molecular formula C27H43N7O3 and a molecular weight of 513.69 g/mol. Its IUPAC name is (6S)-5-amino-4-[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-6-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidine-2-carbonyl]spiro[5.5]undec-4-en-11-one.

Molecular Properties

Compound Name(6S)-5-amino-4-[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-6-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidine-2-carbonyl]spiro[5.5]undec-4-en-11-one
PubChem CID168910439
Molecular FormulaC27H43N7O3
Molecular Weight513.69 g/mol
Exact Mass513.34
IUPAC Name(6S)-5-amino-4-[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-6-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidine-2-carbonyl]spiro[5.5]undec-4-en-11-one
SMILESCNCCCC(C)[C@H](C)Oc1cc(/C(N)=C/N(C)N)nc(C(=O)C2=C(N)[C@]3(CCCCC3=O)CCC2)n1
InChIInChI=1S/C27H43N7O3/c1-17(9-8-14-31-3)18(2)37-23-15-21(20(28)16-34(4)30)32-26(33-23)24(36)19-10-7-13-27(25(19)29)12-6-5-11-22(27)35/h15-18,31H,5-14,28-30H2,1-4H3/b20-16-/t17?,18-,27+/m0/s1
InChIKeyLSPPQOULKMXLSU-RJCSNASASA-N
XLogP2.65
TPSA162.48 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.69
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-methylazanium
CID 172612857
(4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 172612858
(4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-[[(3R)-oxolan-3-yl]methylimino]prop-1-enyl]-6-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione;ethane;methane
CID 168910502
acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-2-(oxan-4-ylamino)ethenyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one
CID 168910532
(4Z,6R)-4-[amino-[4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-[(3S)-pyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168910563
(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane
CID 168910598
(4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168910603
(4Z,6R)-4-[amino-[4-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxy-6-[(3S)-1-methylpyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168910710
(4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168910842
[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-4-yl]prop-2-enylidene]-[(3S)-oxan-3-yl]azanium
CID 168910845
(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane
CID 168910919
(6S)-5-amino-4-[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]spiro[5.5]undec-4-en-11-one
CID 169892848

Frequently Asked Questions

What is the IUPAC name of (6S)-5-amino-4-[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-6-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidine-2-carbonyl]spiro[5.5]undec-4-en-11-one?
The IUPAC name of (6S)-5-amino-4-[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-6-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidine-2-carbonyl]spiro[5.5]undec-4-en-11-one (CID 168910439) is (6S)-5-amino-4-[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-6-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidine-2-carbonyl]spiro[5.5]undec-4-en-11-one.
What is the SMILES notation for (6S)-5-amino-4-[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-6-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidine-2-carbonyl]spiro[5.5]undec-4-en-11-one?
The canonical SMILES for (6S)-5-amino-4-[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-6-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidine-2-carbonyl]spiro[5.5]undec-4-en-11-one is CNCCCC(C)[C@H](C)Oc1cc(/C(N)=C/N(C)N)nc(C(=O)C2=C(N)[C@]3(CCCCC3=O)CCC2)n1.
What is the InChIKey of (6S)-5-amino-4-[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-6-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidine-2-carbonyl]spiro[5.5]undec-4-en-11-one?
The InChIKey is LSPPQOULKMXLSU-RJCSNASASA-N. The full InChI is InChI=1S/C27H43N7O3/c1-17(9-8-14-31-3)18(2)37-23-15-21(20(28)16-34(4)30)32-26(33-23)24(36)19-10-7-13-27(25(19)29)12-6-5-11-22(27)35/h15-18,31H,5-14,28-30H2,1-4H3/b20-16-/t17?,18-,27+/m0/s1.
What are the key properties of (6S)-5-amino-4-[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-6-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidine-2-carbonyl]spiro[5.5]undec-4-en-11-one?
(6S)-5-amino-4-[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-6-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidine-2-carbonyl]spiro[5.5]undec-4-en-11-one has a molecular weight of 513.69 g/mol, XLogP of 2.65, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-amino-4-[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-6-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidine-2-carbonyl]spiro[5.5]undec-4-en-11-one is sourced from PubChem (CID 168910439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).