(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

C37H64N6O4 — CID 168910502

IUPAC(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
SMILESC.CC.CC.CNCCCC(C)[C@H](C)Oc1cc(/C(N)=C/C=N/C[C@H]2CCOC2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C32H48N6O4.2C2H6.CH4/c1-21(8-7-15-35-3)22(2)42-28-18-26(25(33)11-16-36-19-23-12-17-41-20-23)37-31(38-28)29(34)24-9-6-14-32(30(24)40)13-5-4-10-27(32)39;2*1-2;/h11,16,18,21-23,35H,4-10,12-15,17,19-20,33-34H2,1-3H3;2*1-2H3;1H4/b25-11-,29-24-,36-16+;;;/t21?,22-,23+,32+;;;/m0.../s1
InChIKeyWVTCPFQCMMZWDT-BQWUJFHXSA-N
MW656.96 g/mol
LogP6.53
Rot. Bonds12

About (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

(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 (PubChem CID 168910502) has the molecular formula C37H64N6O4 and a molecular weight of 656.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168910502
Molecular FormulaC37H64N6O4
Molecular Weight656.96 g/mol
Exact Mass656.50
IUPAC Name(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
SMILESC.CC.CC.CNCCCC(C)[C@H](C)Oc1cc(/C(N)=C/C=N/C[C@H]2CCOC2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C32H48N6O4.2C2H6.CH4/c1-21(8-7-15-35-3)22(2)42-28-18-26(25(33)11-16-36-19-23-12-17-41-20-23)37-31(38-28)29(34)24-9-6-14-32(30(24)40)13-5-4-10-27(32)39;2*1-2;/h11,16,18,21-23,35H,4-10,12-15,17,19-20,33-34H2,1-3H3;2*1-2H3;1H4/b25-11-,29-24-,36-16+;;;/t21?,22-,23+,32+;;;/m0.../s1
InChIKeyWVTCPFQCMMZWDT-BQWUJFHXSA-N
XLogP6.53
TPSA154.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.96
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.CC.CC.CNCCCC(C)[C@H](C)Oc1cc(/C(N)=C/C=N/C[C@H]2CCOC2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1.
What is the InChIKey of (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?
The InChIKey is WVTCPFQCMMZWDT-BQWUJFHXSA-N. The full InChI is InChI=1S/C32H48N6O4.2C2H6.CH4/c1-21(8-7-15-35-3)22(2)42-28-18-26(25(33)11-16-36-19-23-12-17-41-20-23)37-31(38-28)29(34)24-9-6-14-32(30(24)40)13-5-4-10-27(32)39;2*1-2;/h11,16,18,21-23,35H,4-10,12-15,17,19-20,33-34H2,1-3H3;2*1-2H3;1H4/b25-11-,29-24-,36-16+;;;/t21?,22-,23+,32+;;;/m0.../s1.
What are the key properties of (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?
(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 has a molecular weight of 656.96 g/mol, XLogP of 6.53, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168910502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).