(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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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).